1,13c1,20
< *******************
< * adapted from mcm.3.3.1_myrc_oc_furan.dat
< *******************
< * DATE 2020-05-14, 2020-05-18
< * USER Julia Lee-Taylor, NCAR/CIRES (search on JMLT)
< * PURPOSE avoid 2 specific dead-end OH/HO2 cycles in mxyl scheme
< * METHOD  John Orlando provided additional reaction pathways
< *         yielding generatable products.
< *******************
< * DATE 2020-05-12
< * USER Julia Lee-Taylor, NCAR/CIRES (search on JMLT)
< * PURPOSE avoid dead-end OH/HO2 cycles in isoprene OFR products
< * METHOD  Used generator to add missing OH reactions for 4 spp.
---
> * list of prescribed reactions, mostly originating from MCMv3.1
> *
> * UPDATE Feb 2016, U-Paris:
> * Includes isoprene chsmitry from mcm v3.3.1
> *
> * UPDATE nov 2015, Julia Lee-Taylor, CU-Boulder:
> * The m-xylene ("MXYL") mechanism has been estensively commented, noting
> * corrections or updates. Non-aromatic chemistry of many MXYL products is
> * now being handled directly by GECKO.
> * -------------------------------------------------------
> *
> * this file is read up to the keyword END.
> * Comment line (* as first character) can be placed
> * everywhere in the file.
> *
> * The first line of each reaction gives the integral number of following lines.
> *
> * Special formulae must start with a '#' at the first character
> * and must also be specified in file mcm_mxyl_dic.dat
> *
688,715d694
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + MEPERO ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO1 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO2 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO3 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO5 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO6 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
< REAC 2
< #mmc1HcHc(OH)c(OO.)cHc1H + PERO9 ; 8.8E-13 0.0 0.0 &
< #mmc1HcHc(OH)c(O.)cHc1H                                          1.000
< *******************
3015a2995,2997
> ** START OF MXYL **
> *******************
> **ORIGINAL MCM 3.2: MXYL 50% OH channel => MXYBIPERO2 (could feed product to GECKO instead?)
3019a3002,3012
> **??UPDATE from MCM 3.2: MXYL 50% OH channel/2 => MXYBIPERO2 (Feed to GECKO, 1/2 deloc products)
> *REAC  2
> *HO + #mmc1Hc(CH3)cHcHcHc1CH3 ;  5.78E-12   0.0  0.0000E+00  &
> *-O2--O-C(CH3)(C1H(OH))CH(OO.)CdH=CdHC12CH3                      1.000
> *******************
> **??UPDATE from MCM 3.2: MXYL 50% OH channel/2 => MXYBIPERO2 (Feed to GECKO, 1/2 deloc products)
> *REAC  2
> *HO + #mmc1Hc(CH3)cHcHcHc1CH3 ;  5.78E-12   0.0  0.0000E+00  &
> *CH3C12CdH=CdHCH(OO.)C(CH3)(C1H(OH))-O--O2-         1.000
> *******************
> ** MCM 3.2: MXYL 29% OH channel => MXYEPOXMUC
3024a3018
> ** MCM 3.2: MXYL 17% OH channel => MXYLOL
3029a3024
> ** MCM 3.2: MXYL 4% OH channel => MXYLO2
3033a3029
> ** MCM 3.2: MXYL +NO3 => MXYLO2
3038a3035
> ** MCM 3.2: MXYBIPERO2 + NO => MXYBIPERO (could GECKO take MXYBIPERO2?)
3043a3041
> ** MCM 3.2: MXYBIPERO2 + NO => MXYBIPENO3 (could GECKO take MXYBIPERO2?)
3047a3046
> ** MCM 3.2: MXYBIPERO2 + NO3 => MXYBIPERO (could GECKO take MXYBIPERO2?)
3052a3052
> ** MCM 3.2: MXYBIPERO2 + HO2 => MXYBPEROOH (could GECKO take MXYBIPERO2?)
3056a3057
> ** MCM 3.2: MXYEPOXMUC + HV => C726CO5O2
3062a3064
> ** MCM 3.2: MXYEPOXMUC + HV => EPXMC4DIAL + CH3CHO3
3069a3072
> ** MCM 3.2: MXYEPOXMUC + OH => MXYMUCO2
3073a3077
> ** MCM 3.2: MXYEPOXMUC + OH => MXYMUCCO3
3077a3082
> ** MCM 3.2: MXYEPOXMUC + NO3 => MXYMUCCO3
3082a3088
> ** MCM 3.2: MXYEPOXMUC + O3 => EPXMC4DIAL + MGLOOB
3086a3093,3099
> ******************
> ** MCM 3.2: MXYLOL 51% OH channel => MXYOLO2 (feed product to GECKO)
> **                 MCM kOH_total (4.64e-11) agrees with EPA (5.0e-11) for this channel
> REAC  2
> HO + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.464E-10   0.0  0.0000E+00  &
> -O1--O-C(CH3)(C2H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
> *#mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3               1.000
3088,3095c3101
< REAC  2
< HO + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.6370E-11   0.0  0.0000E+00  &
< #mmc1Hc(CH3)c(O.)cHcHc1CH3                                         1.000
< *******************
< REAC  2
< HO + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.4641E-10   0.0  0.0000E+00  &
< #mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
< *******************
---
> **MCM 3.2: MXYLOL 42% OH channel => MXYCATECH (NB: EPA SAR gives kOH = 2.7e-13 UPDATE??)
3100a3107,3112
> **MCM 3.2: MXYLOL 7% OH channel => MXY1O (NB: EPA SAR gives kOH = 1.4e-13 UPDATE??)
> REAC  2
> HO + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.6370E-11   0.0  0.0000E+00  &
> #mmc1Hc(CH3)c(O.)cHcHc1CH3                                         1.000
> *******************
> ** MCM 3.2: MXYLOL 39% NO3 channel => MXY1O
3105a3118
> **??TO BE REPLACED: MCM 3.2: MXYLOL 51% NO3 channel => NMXYOLO2 (Feed product to GECKO??)
3109a3123,3133
> **??TO BE INCLUDED IN UPDATED MCM 3.2: MXYLOL 51% NO3 channel/2 => NMXYOLO2 (Feed to GECKO: 1 of 2)
> *REAC  2
> *NO3 + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.1147E-10   0.0  0.0000E+00  &
> *-O1--O-C(CH3)(C2H(ONO2))C(OH)(OO.)CdH=CdHC12CH3                 1.000
> *******************
> **??TO BE INCLUDED IN UPDATED MCM 3.2: MXYLOL 51% NO3 channel/2 => NMXYOLO2' (Feed to GECKO: 2 of 2)
> *REAC  2
> *NO3 + #mmc1Hc(CH3)c(OH)cHcHc1CH3 ;  0.1147E-10   0.0  0.0000E+00  &
> *CH3C12CdH=CdHCH(OO.)C(CH3)(C1H(OH))-O--O2-                 1.000
> *******************
> **ORIGINAL MCM 3.2: MXYLOL 10% NO3 channel => MXYOLO2 (Feed to GECKO)
3113c3137,3138
< #mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
---
> -O1--O-C(CH3)(C2H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
> *#mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
3114a3140
> ** MCM 3.2: MXYLO2 + NO => MXYLO
3119a3146
> ** MCM 3.2: MXYLO2 + NO => MXYLNO3
3123a3151
> ** MCM 3.2: MXYLO2 + NO3 => MXYLO
3128a3157
> ** MCM 3.2: MXYLO2 + HO2 => MXYLOOH
3132a3162
> ** MCM 3.2: MXYBIPERO => MGLYOX + PXYFUONE (could GECKO take MXYBIPERO2 precursor??)
3138a3169
> ** MCM 3.2: MXYBIPERO => GLYOX + MXYFUONE (could GECKO take MXYBIPERO2 ??)
3143c3174
< #mmC1O-O-CH(CH3)CdH=Cd1CH3                                         1.000
---
> #mmC1O-O-CH(CH3)CdH=Cd1CH3                                       1.000
3144a3176
> ** MCM 3.2: MXYBIPERO => MGLYOX + C4MDIAL (unless GECKO takes MXYBIPERO2 => MXYBIPERO ??)
3150a3183
> ** MCM 3.2: MXYBIPERO => GLYOX + C5MDICARB (unless GECKO takes MXYBIPERO2 => MXYBIPERO ??)
3156a3190
> ** MCM 3.2: MXYBIPERO => MGLYOX + C5DICARB (unless GECKO takes MXYBIPERO2 => MXYBIPERO)
3162a3197
> ** MCM 3.2: MXYBIPENO3 + HV => MXYBIPERO (unless GECKO takes MXYBIPERO2 >> MXYBIPENO3)
3164c3199
< #mmC2H(ONO2)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ;  0.1000E+01   0.0  0.0000E+00  &    400  1.000
---
> #mmC2H(ONO2)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ;  0.1000E+01  0.0 0.0000E+00  &  400 1.000
3167a3203
> ** MCM 3.2: MXYBIPENO3 + OH => MXYOBPEROH (unless GECKO takes MXYBIPERO2 >> MXYBIPENO3)
3172a3209
> ** MCM 3.2: MXYBPEROOH + HV => MXYBIPERO (unless GECKO takes MXYBIPERO2 >> MXYBPEROOH)
3174c3211
< #mmC2H(OOH)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ;  0.1000E+01   0.0  0.0000E+00  &  40100  1.000
---
> #mmC2H(OOH)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ; 0.1000E+01 0.0 0.0000E+00 & 40100  1.000
3177a3215
> ** MCM 3.2: MXYBPEROOH + OH => MXYOBPEROH (unless GECKO takes MXYBIPERO2 >> MXYBPEROOH)
3182a3221
> ** MCM 3.2: EPXMC4DIAL + HV => C3MDIALO2 -> GECKO
3188a3228
> ** MCM 3.2: EPXMC4DIAL + OH => EPXMDLCO3
3192a3233
> ** MCM 3.2: EPXMC4DIAL + NO3 => EPXMDLCO3
3197a3239
> ** MCM 3.2: MXYMUCO2 + NO => MXYMUCO
3202a3245
> ** MCM 3.2: MXYMUCO2 + NO => MXYMUCNO3
3206a3250
> ** MCM 3.2: MXYMUCO2 + NO3 => MXYMUCO
3211a3256
> ** MCM 3.2: MXYMUCO2 + HO2 => MXYMUCOOH
3215a3261
> ** MCM 3.2: MXYMUCCO3 + NO => C726CO5O2 -> GECKO
3220a3267
> ** MCM 3.2: MXYMUCCO3 + NO2 => MXYMUCPAN
3225a3273
> ** MCM 3.2: MXYMUCCO3 + NO3 => C726CO5O2 -> GECKO
3230a3279,3285
> **UPDATED MCM 3.2: MXYMUCCO3 + HO2 => C726CO5O2 -> GECKO (rxn added, rate corrected)
> REAC  3
> HO2 + #mmCH3COCdH=CdHC1H-O-C1(CH3)CO(OO.) ;  2.29E-13   0.0 -980  &
> HO                                                              1.000
> CH3COCdH=CdHCH(OO.)COCH3                                         1.000
> *******************
> **UPDATED MCM 3.2: MXYMUCCO3 + HO2 => MXYMUCCO3H (rate corrected)
3232c3287
< HO2 + #mmCH3COCdH=CdHC1H-O-C1(CH3)CO(OO.) ;  0.3053E-12   0.0 -0.1040E+04  &
---
> HO2 + #mmCH3COCdH=CdHC1H-O-C1(CH3)CO(OO.) ;  2.13E-13   0.0 -980  &
3234a3290
> **UPDATED MCM 3.2: MXYMUCCO3 + HO2 => MXYMUCCO2H (rate corrected)
3236c3292
< HO2 + #mmCH3COCdH=CdHC1H-O-C1(CH3)CO(OO.) ;  0.1247E-12   0.0 -0.1040E+04  &
---
> HO2 + #mmCH3COCdH=CdHC1H-O-C1(CH3)CO(OO.) ;  7.8E-14   0.0 -980  &
3239a3296
> ** MCM 3.2: MXY1O + O3 => MXY1O2
3243a3301
> ** MCM 3.2: MXY1O + NO2 => MXY1HNO2
3247a3306
> ** MCM 3.2: MXYOLO2 + NO => MXYOLO (unless GECKO takes MXYOLO2)
3252c3311,3312
< *******************
---
> ********************
> ** MCM 3.2: MXYOLO2 + NO3 => MXYOLO (unless GECKO takes MXYOLO2)
3257a3318
> ** MCM 3.2: MXYOLO2 + HO2 => MXYOLOOH (unless GECKO takes MXYOLO2)
3261a3323,3329
> **ORIGINAL MCM 3.2: MXYCATECH + OH => MXCATEC1O (substituent abstraction) ****************
> *REAC  2
> *HO + #mmc1Hc(CH3)c(OH)c(OH)cHc1CH3 ;  0.2050E-09   0.0  0.0000E+00  &
> *#mmc1Hc(CH3)c(O.)c(OH)cHc1CH3                                      1.000
> *******************
> **UPDATED MCM 3.2: MXYCATECH 100% OH channel/2 =>  add'n to arom. ring (product 1 of 2)
> *                            kOH(EPA) = 1.56E-10; kOH(MCM) = 2.05E-10
3263,3264c3331,3337
< HO + #mmc1Hc(CH3)c(OH)c(OH)cHc1CH3 ;  0.2050E-09   0.0  0.0000E+00  &
< #mmc1Hc(CH3)c(O.)c(OH)cHc1CH3                                      1.000
---
> HO + #mmc1Hc(CH3)c(OH)c(OH)cHc1CH3 ;  7.83E-11   0.0  0.0000E+00  &
> -O1--O-C(CH3)(C2H(OH))C(OH)(OO.)Cd(OH)=CdHC12CH3                   1.000
> *******************
> **UPDATED MCM 3.2: MXYCATECH 100% OH channel/2 =>  add'n to arom. ring (product 2 of 2)
> REAC  2
> HO + #mmc1Hc(CH3)c(OH)c(OH)cHc1CH3 ;  7.83E-11   0.0  0.0000E+00  &
> -O1--O-C(OH)(C2H(OH))C(OH)(OO.)Cd(CH3)=CdHC12CH3                  1.000
3265a3339
> ** MCM 3.2: MXYCATECH + NO3 => MXCATEC1O (substituent abstraction) ****************
3270a3345
> ** MCM 3.2: MXYCATECH + O3 => MXCATECOOA ****************
3274a3350
> ** MCM 3.2: NMXYOLO2 + NO => NMXYOLO (update later?)
3279a3356
> ** MCM 3.2: NMXYOLO2 + NO3 => NMXYOLO (update later?)
3284a3362
> ** MCM 3.2: NMXYOLO2 + HO2 => NMXYOLOOH (update later?)
3288c3366,3367
< *******************
---
> ******************
> ** MCM 3.2: MXYLO => MXYLAL
3293a3373
> ** MCM 3.2: MXYLNO3 + HV => MXYLO
3298a3379,3381
> * MCM: to check: MXYLNO3 + OH *
> *******************
> ** MCM 3.2: MXYLNO3 + OH => MXYLAL (Note MCM ignores addn to ring: EPA estimates 15%)
3303a3387
> ** MCM 3.2: MXYLOOH + HV => MXYLO
3308a3393,3399
> **REPLACED MCM 3.2: MXYLOOH + OH => MXYLAL
> *REAC  3
> *HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  0.2050E-10   0.0  0.0000E+00  &
> *HO                                                               1.000
> *#mmCH3c1cHcHcHc(c1H)CHO                                            1.000
> *******************
> **REPLACED MCM 3.2: MXYLOOH + OH => MXYLAL was 100%, now 23%, reallocated to 25%, kOH from EPA
3310c3401
< HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  0.2050E-10   0.0  0.0000E+00  &
---
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  4.43E-12   0.0  0.0000E+00  &
3313a3405,3439
> * NEW RXN: MXYLOOH + OH => peroxy-bicyclic, 71%, reallocated to 75%
> *          split into 6 equally-likely products, 12.5% br each
> *         [MXYLOOH + OH => CH3 H-abstractions, 6%, channel ignored]
> *******************
> **NEW RXN: MXYLOOH + OH => product 1 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> -O1--O-CH(C2H(OH))CH(OO.)Cd(CH2(OOH))=CdHC12CH3      1.000
> *******************
> ** NEW RXN: MXYLOOH + OH => product 2 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> CH3C12CH(OO.)Cd(CH2(OOH))=CdHCH(C1H(OH))-O--O2-      1.000
> *******************
> ** NEW RXN: MXYLOOH + OH => product 3 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> -O1--O-CH(C2H(OH))CdH=Cd(CH3)CH(OO.)C12CH2(OOH)      1.000
> *******************
> ** NEW RXN: MXYLOOH + OH => product 4 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> CH2(OOH)C12CdH=Cd(CH3)CH(OO.)CH(C1H(OH))-O--O2-      1.000
> *******************
> ** NEW RXN: MXYLOOH + OH => product 5 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> -O1--O-C(C2H(OH))(CH2(OOH))CdH=CdHCH(OO.)C12CH3      1.000
> *******************
> ** NEW RXN: MXYLOOH + OH => product 6 of 6, 12%
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CH2(OOH) ;  2.21E-12   0.0  0.0000E+00  &
> CH3C12CdH=CdHCH(OO.)C(CH2(OOH))(C1H(OH))-O--O2-      1.000
> *******************
> ** MCM 3.2: PXYFUONE + OH => PXYFUO2
3317a3444
> ** MCM 3.2: PXYFUONE + NO3 => NPXYFUO2
3321a3449
> ** MCM 3.2: PXYFUONE + O3 => MCOMOXO2
3327a3456
> ** MCM 3.2: MXYFUONE + OH => MXYFUO2
3331a3461
> ** MCM 3.2: MXYFUONE + NO3 => NMXYFUO2
3335a3466
> ** MCM 3.2: MXYFUONE + O3 => C23O3MO2
3341a3473
> ** MCM 3.2: MXYOBPEROH + HV => MGLYOX + C5O14O2 (unless GECKO takes MXYBIPERO2 >> MXYOBPEROH)
3347a3480
> ** MCM 3.2: MXYOBPEROH + HV => MGLYOX + C3MCODBCO3 (unless GECKO takes MXYBIPERO2 >> MXYOBPEROH)
3353a3487
> ** MCM 3.2: MXYOBPEROH + OH => MGLYOX + C5O14O2(unless GECKO takes MXYBIPERO2 >> MXYOBPEROH)
3358a3493
> ** MCM 3.2: MXYOBPEROH + OH => MGLYOX + C3MCODBCO3 (unless GECKO takes MXYBIPERO2 >> MXYOBPEROH)
3363a3499
> ** MCM 3.2: EPXMDLCO3 + NO => CM3DIALO2
3368a3505
> ** MCM 3.2: EPXMDLCO3 + NO2 => EPXMDLPAN
3373a3511
> ** MCM 3.2: EPXMDLCO3 + NO3 => CM3DIALO2
3378a3517,3523
> **ADDED MCM 3.2: EPXMDLCO3 + HO2 => C3MDIALO2 (reaction was missing in previous version)
> REAC  3
> HO2 + #mmCH3C1(CHO)-O-C1HCO(OO.) ;  0.229E-12   0.0 -980  &
> O3                                                               1.000
> #mmCO(OH)C1H-O-C1(CH3)CHO                                        1.000
> *******************
> ** MCM 3.2: EPXMDLCO3 + HO2 => EPXMDLCO3H (rate corrected)
3380c3525
< HO2 + #mmCH3C1(CHO)-O-C1HCO(OO.) ;  0.3053E-12   0.0 -0.1040E+04  &
---
> HO2 + #mmCH3C1(CHO)-O-C1HCO(OO.) ;  7.8E-14   0.0 -980  &
3382a3528
> ** MCM 3.2: EPXMDLCO3 + HO2 => EPXMDLCO2H (rate corrected)
3384c3530
< HO2 + #mmCH3C1(CHO)-O-C1HCO(OO.) ;  0.1247E-12   0.0 -0.1040E+04  &
---
> HO2 + #mmCH3C1(CHO)-O-C1HCO(OO.) ;  0.213E-12   0.0 -980  &
3386c3532
< #mmCO(OH)C1H-O-C1(CH3)CHO                                          1.000
---
> #mmCO(OH)C1H-O-C1(CH3)CHO                                        1.000
3387a3534
> ** MCM 3.2: MXYMUCO => MGLYOX + EPXMC4DIAL
3393a3541
> ** MCM 3.2: MXYMUCO => CO2H3CHO + C3MDIALO2 (both to GECKO)
3398a3547
> ** MCM 3.2: MXYMUCNO3 + OH => MXYMUCCO
3403a3553
> ** MCM 3.2: MXYMUCNO3 + HV => CH3CO3 + EPXMC4DIAL
3411a3562
> ** MCM 3.2: MXYMUCNO3 + HV => CH3CO3 + EPXMC4DIAL
3419a3571
> ** MCM 3.2: MXYMUCOOH + HV => MXYMUCO
3424a3577
> ** MCM 3.2: MXYMUCOOH + HV => MXYMUCO
3429a3583
> ** MCM 3.2: MXYMUCOOH + HV => MXYMUCO
3434a3589
> ** MCM 3.2: MXYMUCOOH + OH => MXYMUCCO
3439a3595
> ** MCM 3.2: MXYMUCPAN + M => MXYMUCCO3
3445a3602
> ** MCM 3.2: MXYMUCPAN + OH => GECKO products
3452a3610
> ** MCM 3.2: MXYMUCCO3H + HV => GECKO products
3457a3616
> ** MCM 3.2: MXYMUCCO3H + HV => GECKO products
3462a3622
> ** MCM 3.2: MXYMUCCO3H + HV => GECKO products
3467a3628
> ** MCM 3.2: MXYMUCCO3H + OH => MXYMUCCO3
3471a3633
> ** MCM 3.2: MXYMUCCO2H + HV => GECKO products
3476a3639
> ** MCM 3.2: MXYMUCCO2H + HV => GECKO products
3481a3645
> ** MCM 3.2: MXYMUCCO2H + OH => GECKO products
3485a3650
> ** MCM 3.2: MXY1O2 + NO => MXY1O
3490a3656
> ** MCM 3.2: MXY1O2 + NO3 => MXY1O
3495a3662
> ** MCM 3.2: MXY1O2 + HO2 => MXY1OOH
3499a3667
> ** MCM 3.2: MXY1OHNO2 + NO3 => NMXYOL1O
3504a3673
> ** MCM 3.2: MXY1OHNO2 + OH => NMXYOL1O (update later? Might have on-ring chemistry!)
3508a3678
> ** MCM 3.2: MXYOLO decomposition => MXYQONE (unless GECKO takes MXYOLO2)
3513a3684
> ** MCM 3.2: MXYOLO decomposition => MGLYOX + C5CO14OH (unless GECKO takes MXYOLO2)
3519a3691
> ** MCM 3.2: MXYOLOOH + HV => MXYOLO (unless GECKO takes MXYOLO2)
3521c3693
< #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ;  0.1000E+01   0.0  0.0000E+00  &  40100  1.000
---
> #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HV ; 0.1000E+01 0.0 0.0000E+00 & 40100 1.000
3523,3531c3695
< #mm-O2--O-C(CH3)(C1H(OH))C(OH)(O.)CdH=CdHC12CH3                    1.000
< **JMLT/Orlando added 2020-05-18*****************
< REAC  2
< #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(OH))-O--O-C12CH3 + HO ;  3.000E-11   0.0  0.00  &
< CH3C12-O--O-C(C1H(OH))(CH3)C(OH)(OOH)CH(OO.)C2H(OH)                1.000
< **JMLT/Orlando added 2020-05-18*****************
< REAC  2
< CH3C12-O--O-C(C1H(OH))(CH3)C(OH)(OOH)CH(OO.)C2H(OH) + HO2 ; 1.0E-11  0.0  0.00  &
< CH3C12-O--O-C(C1H(OH))(CH3)C(OH)(OOH)CH(OOH)C2H(OH)                1.000
---
> #mm-O2--O-C(CH3)(C1H(OH))C(OH)(O.)CdH=CdHC12CH3                  1.000
3532a3697
> ** MCM 3.2: MXYOLOOH + OH => MXYOLO2 (unless GECKO takes precursor MXYOLO2)
3535c3700
< #mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3                   1.000
---
> #mm-O2--O-C(CH3)(C1H(OH))C(OH)(OO.)CdH=CdHC12CH3                 1.000
3536a3702
> ** MCM 3.2: MXCATEC1O + NO2 => MXNCATECH
3540c3706,3707
< **original reaction*****************
---
> *******************
> ** MCM 3.2: MXCATEC1O + O3 => MXNCATEC1O2
3544,3547d3710
< **JMLT, 200514, after John Orlando*****************
< REAC  2
< O3 + #mmc1Hc(CH3)c(O.)c(OH)cHc1CH3 ;  0.2860E-12   0.0  0.0000E+00  &
< C1OCd(OH)=CdHCOCdH=Cd1CH3                                        1.000
3548a3712
> ** MCM 3.2: MXCATECOOA => GECKO products
3555a3720
> ** MCM 3.2: NMXYOLO => GECKO products
3561a3727
> ** MCM 3.2: NMXYOLOOH + HV =>  NMXYOLO
3563c3729
< #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 + HV ;  0.1000E+01   0.0  0.0000E+00  &  40100  1.000
---
> #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 + HV ; 0.1000E+01 0.0 0.0000E+00 & 40100 1.000
3566a3733
> ** MCM 3.2: NMXYOLOOH + OH =>  NMXYOLO2 (update later? GECKO might be able to handle it)
3568c3735
< HO + #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 ;  0.1070E-09   0.0  0.0000E+00  &
---
> HO + #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 ; 0.1070E-09 0.0 0.0000E+00 &
3570a3738
> ** MCM 3.2: NMXYOLOOH + HV =>  NMXYOLO2 (update later? GECKO might be able to handle it)
3572c3740
< #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 + HV ;  0.1000E+01   0.0  0.0000E+00  &    400  1.000
---
> #mmC2(OH)(OOH)CdH=CdHC(CH3)(C1H(ONO2))-O--O-C12CH3 + HV ; 0.1000E+01 0.0 0.0000E+00 &  400  1.000
3576a3745
> ** MCM 3.2: MXYLAL + HV => MXYLCO3
3581a3751
> ** MCM 3.2: MXYLAL + HV => MXYL1O2
3587a3758
> ** MCM 3.2: MXYLAL +  NO3 => MXYLCO3
3593,3594c3764,3772
< REAC  2
< HO + #mmCH3c1cHcHcHc(c1H)CHO ;  0.1290E-10   0.0  0.0000E+00  &
---
> **ORIGINAL MCM 3.2: MXYLAL + OH => MXYLCO3
> *REAC  2
> *HO + #mmCH3c1cHcHcHc(c1H)CHO ;  0.1290E-10   0.0  0.0000E+00  &
> *#mmCH3c1cHcHcHc(c1H)CO(OO.)                                        1.000
> *******************
> **UPDATED MCM 3.2: MXYLAL + OH => MXYLCO3 + HO2, 87% channel, kOH = 1.7e-11 (EPA)
> REAC  3
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  0.170E-10   0.0  0.0000E+00  &
> HO2                                                                1.000
3596a3775,3805
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 1 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> -O1--O-C(CHO)(C2H(OH))CH(OO.)CdH=CdHC12CH3   1.000
> *******************
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 2 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> CH3C12CH(OO.)CdH=CdHC(C1H(OH))(CHO)-O--O2-   1.000
> *******************
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 3 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> -O1--O-CH(C2H(OH))CH(OO.)Cd(CH3)=CdHC12CHO   1.000
> *******************
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 4 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> CHOC12CH(OO.)Cd(CH3)=CdHCH(C1H(OH))-O--O2-   1.000
> *******************
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 5 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> -O1--O-CH(C2H(OH))CdH=Cd(CHO)CH(OO.)C12CH3    1.000
> *******************
> **NEW RXN: MXYLAL + OH => on-ring add'n, 13% chan EPA) (TO GECKO: 6 of 6 products)
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CHO ;  4.30E-13   0.0  0.0000E+00  &
> CHOC12CH(OO.)Cd(CH3)=CdHCH(C1H(OH))-O--O2-   1.000
> *******************
> ** MCM 3.2: PXYFUO2 + NO => PXYFUO
3601a3811
> ** MCM 3.2: PXYFUO2 + NO3 => PXYFUO
3606a3817
> ** MCM 3.2: PXYFUO2 + HO2 => PXYFUOOH
3610a3822
> ** MCM 3.2: NPXYFUO2 + NO => NPXYFUO
3615a3828
> ** MCM 3.2: NPXYFUO2 + NO3 => NPXYFUO
3620a3834
> ** MCM 3.2: NPXYFUO2 + HO2 => NPXYFUOOH
3624a3839
> ** MCM 3.2: MXYFUO2 + NO => MXYFUO
3629a3845
> ** MCM 3.2: MXYFUO2 + NO3 => MXYFUO
3634a3851
> ** MCM 3.2: MXYFUO2 + HO2 => MXYFUOOH
3638a3856
> ** MCM 3.2: NMXYFUO2 + NO => NMXYFUO
3643a3862
> ** MCM 3.2: NMXYFUO2 + NO3 => NMXYFUO
3648a3868
> ** MCM 3.2: NMXYFUO2 + HO2 => NMXYFUOOH
3652a3873
> ** MCM 3.2: EPXMDLPAN + M => EPXMDLCO3
3658a3880
> ** MCM 3.2: EPXMDLPAN + M => fragments
3664a3887
> ** MCM 3.2: EPXMDLCO3H + HV => fragments
3669a3893
> ** MCM 3.2: EPXMDLCO3H + HV => fragments
3674a3899
> ** MCM 3.2: EPXMDLCO3H + OH => EPXMDLCO3
3678a3904
> ** MCM 3.2: EPXMDLCO2H + HV => fragments
3683a3910
> ** MCM 3.2: EPXMDLCO2H + OH => fragments
3687a3915
> ** MCM 3.2: MXYMUCCO + HV => EPXMC4DIAL + fragments
3694a3923
> ** MCM 3.2: MXYMUCCO + HV => EPXMC4DIAL + fragments
3701a3931
> ** MCM 3.2: MXYMUCCO + OH => EPXMC4DIAL + fragments
3707a3938
> ** MCM 3.2: MXY1OOH + HV => MXY1O
3712a3944,3949
> **ORIGINAL MCM 3.2: MXY1OOH + OH => MXY1O2
> *REAC  2
> *HO + #mmc1Hc(CH3)c(OOH)cHcHc1CH3 ;  0.4650E-10   0.0  0.0000E+00  &
> *#mmc1Hc(CH3)c(OO.)cHcHc1CH3                                        1.000
> *******************
> **UPDATED MCM: MXY1OOH + OH : abstr from -OOH (EPA shows as 11% channel) ************
3714c3951
< HO + #mmc1Hc(CH3)c(OOH)cHcHc1CH3 ;  0.4650E-10   0.0  0.0000E+00  &
---
> HO + #mmc1Hc(CH3)c(OOH)cHcHc1CH3 ;  4.00E-12   0.0  0.0000E+00  &
3716a3954,3960
> **NEW RXN: MXY1OOH 88% OH channel => most favored addition site, use >C.(OOH) => >CO + OH
> REAC  3
> HO + #mmc1Hc(CH3)c(OOH)cHcHc1CH3 ;  3.26E-11   0.0  0.0000E+00  &
> HO                                                            1.00
> C1OCH(OH)CdH=Cd(CH3)CdH=Cd1CH3                                1.00
> *******************
> ** MCM 3.2: NMXYOL1O + NO2 => DNMXYOL
3720a3965
> ** MCM 3.2: NMXYOL1O + O3 => NMXYOL1O2
3724a3970
> ** MCM 3.2: MXYQONE + OH => MXYQO2
3728a3975
> ** MCM 3.2: MXYQONE + NO3 => NMXYQO2
3732a3980
> ** MCM 3.2: MXNCATECH + OH => MXNCATECO2 => [feed to GECKO?? TO EDIT]
3736a3985
> ** MCM 3.2: MXNCATECH + NO3 => MXNNCATCO2 => [feed to GECKO??  TO EDIT]
3740a3990
> ** MCM 3.2: MXCATEC1O2 + NO => MNCATEC1O
3745a3996
> ** MCM 3.2: MXCATEC1O2 + NO3 => MNCATEC1O
3750a4002
> ** MCM 3.2: MXCATEC1O2 + HO2 => MXCCTEC1OOH
3754a4007
> ** MCM 3.2: MXYLCO3 + NO => MXYL1O2
3759a4013
> ** MCM 3.2: MXYLCO3 + NO3 => MXYL1O2
3764a4019
> ** MCM 3.2: MXYLCO3 + NO2 => MXYLPAN
3769a4025
> ** MCM 3.2: MXYLCO3 + HO2 => MXYLCO3H
3773a4030
> ** MCM 3.2: MXYLCO3 + HO2 => MXYLCO2H
3778a4036
> ** MCM 3.2: MXYL1O2 + NO => MXYL1O
3783a4042
> ** MCM 3.2: MXYL1O2 + NO3 => MXYL1O
3788a4048
> ** MCM 3.2: MXYL1O2 + HO2 => MXYL1OOH
3792a4053
> ** MCM 3.2: PXYFUO decomposition => GECKO products
3797a4059
> ** MCM 3.2: PXYFUOOH + HV => PXYFUO
3802a4065
> ** MCM 3.2: PXYFUOOH + OH => PXYFUO2
3806a4070
> ** MCM 3.2: NPXYFUO => GECKO products
3811a4076
> ** MCM 3.2: NPXYFUOOH + HV => NPXYFUO + OH
3816a4082
> ** MCM 3.2:  NPXYFUOOH + OH => NPXYFUO2
3820a4087
> ** MCM 3.2:  MXYFUO => GECKO products
3825a4093
> ** MCM 3.2:  MXYFUOOH => MXYFUO + OH
3830a4099
> ** MCM 3.2:  MXYFUOOH + OH => MXYFUO2
3834a4104
> ** MCM 3.2:  NMXYFUO => GECKO products
3839a4110
> ** MCM 3.2:  NMXYFUOOH => NMXYFUO + OH
3844a4116
> ** MCM 3.2:  MXYFUOOH + OH => MXYFUO2
3848a4121
> ** MCM 3.2: MXYL: N CHANNELS
3852a4126
> ** MCM 3.2: MXYL: N CHANNELS
3856a4131
> ** MCM 3.2: MXYL: N CHANNELS
3861a4137
> ** MCM 3.2: MXYL: MXYL: N CHANNELS
3866a4143
> ** MCM 3.2: MXYL: MXYL: N CHANNELS
3870a4148
> ** MCM 3.2: MXYQO2 + NO => MXYQO + NO2
3875a4154
> ** MCM 3.2: MXYQO2 + NO3 => MXYQO + NO2
3880a4160
> ** MCM 3.2: MXYQO2 + HO2 => MXYQOOH
3884a4165
> ** MCM 3.2: NMXYQO2 + NO => NMXYQO + NO2
3889a4171
> ** MCM 3.2: NMXYQO2 + NO3 => NMXYQO + NO2
3894a4177
> ** MCM 3.2: NMXYQO2 + HO2 => NMXYQOOH
3898a4182
> ** MCM 3.2: MXYL: N CHANNELS
3903a4188
> ** MCM 3.2: MXYL: N CHANNELS
3908a4194
> ** MCM 3.2: MXYL: N CHANNELS
3912a4199
> ** MCM 3.2: MXYL: N CHANNELS
3917a4205
> ** MCM 3.2: MXYL: N CHANNELS
3922a4211
> ** MCM 3.2: MXYL: N CHANNELS
3926a4216
> ** MCM 3.2: MXCTEC1OOH + HV => MXCATEC1O
3931a4222,4227
> ** ORIGINAL MCM 3.2: MXCTEC1OOH + OH => MXCATEC1O2
> *REAC  2
> *HO + #mmc1Hc(CH3)c(OOH)c(OH)cHc1CH3 ;  0.2050E-09   0.0  0.0000E+00  &
> *#mmc1Hc(CH3)c(OO.)c(OH)cHc1CH3                                     1.000
> *******************
> ** UPDATED MCM 3.2: MXCTEC1OOH 2% OH channel => MXCATEC1O2 (reduced kOH as per EPA)
3933c4229
< HO + #mmc1Hc(CH3)c(OOH)c(OH)cHc1CH3 ;  0.2050E-09   0.0  0.0000E+00  &
---
> HO + #mmc1Hc(CH3)c(OOH)c(OH)cHc1CH3 ;  4.14E-12   0.0  0.0000E+00  &
3935a4232,4242
> ** UPDATED MCM 3.2: MXCTEC1OOH 98% OH channel => 1st of 2 products
> REAC  2
> HO + #mmc1Hc(CH3)c(OOH)c(OH)cHc1CH3 ;  9.82E-11   0.0  0.0000E+00  &
> -O1--O-C(OH)(C2H(OH))C(OOH)(OO.)Cd(CH3)=CdHC12CH3                  1.000
> *******************
> ** UPDATED MCM 3.2: MXCTEC1OOH 98% OH channel => 2nd of 2 products
> REAC  2
> HO + #mmc1Hc(CH3)c(OOH)c(OH)cHc1CH3 ;  9.82E-11   0.0  0.0000E+00  &
> -O1--O-C(OH)(C2H(OH))C(OOH)(OO.)Cd(CH3)=CdHC12CH3                  1.000
> *******************
> ** MCM 3.2: MXYL: N CHANNELS
3941a4249,4251
> ** MCM 3.2: MXYL: N CHANNELS
> **ORIGINAL MCM 3.2: MXYLPAN + OH => MXYL1OOH
> **?? EXPECT addition to aromatic rings to predominate : TO EDIT
3948,3949c4258,4266
< REAC  2
< HO + #mmCH3c1cHcHcHc(c1H)CO(OOH) ;  0.4660E-11   0.0  0.0000E+00  &
---
> **ORIGINAL MCM 3.2:  MXYLCO3H + OH => MXYLCO3
> *REAC  2
> *HO + #mmCH3c1cHcHcHc(c1H)CO(OOH) ;  0.4660E-11   0.0  0.0000E+00  &
> *#mmCH3c1cHcHcHc(c1H)CO(OO.)                                        1.000
> *******************
> **UPDATED MCM 3.2:  MXYLCO3H + OH => MXYLCO3, slightly reduced rate, as per EPA: coproduct added
> REAC  3
> HO + #mmCH3c1cHcHcHc(c1H)CO(OOH) ;  0.414E-11   0.0  0.0000E+00  &
> HO2                                                                1.000
3951a4269,4281
> **UPDATED MCM 3.2:  MXYLCO3H + OH => non-aromatic products (35% of kOH, per EPA)
> **                                 4 addition sites: we use 2 deloc isomers of slightly favored channel
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CO(OOH) ;  3.160E-12   0.0  0.0000E+00  &
> C12H-O--O-CH(C2H(OH))C(OO.)(CO(OOH))CdH=Cd1CH3    1.000
> *******************
> **UPDATED MCM 3.2:  MXYLCO3H + OH => non-aromatic products (35% of kOH, per EPA)
> **                                 4 addition sites: we use 2 deloc isomers of slightly favored channel
> REAC 2
> HO + #mmCH3c1cHcHcHc(c1H)CO(OOH) ;  3.160E-12   0.0  0.0000E+00  &
> CO(OOH)Cd1=CdHC(OO.)(CH3)CH(C2H(OH))-O--O-C12H 1.000
> *******************
> ** MCM 3.2: MXYLCO3H + HV => MXYL1O2 + OH
3957,3958c4287,4296
< REAC  2
< HO + #mmCH3c1cHcHcHc(c1H)CO(OH) ;  0.1100E-11   0.0  0.0000E+00  &
---
> **ORIGINAL MCM 3.2: MXYLCO2H + OH => MXYL1O2
> *REAC  2
> *HO + #mmCH3c1cHcHcHc(c1H)CO(OH) ;  0.1100E-11   0.0  0.0000E+00  &
> *#mmc1HcHcHc(OO.)cHc1CH3                                            1.000
> *******************
> **UPDATED MCM 3.2: MXYLCO2H + OH => MXYL1O2 (EPA gives as 25% channel: we use 27% of kOH)
> ** added coproduct: MCM didn't have one!
> REAC  3
> HO + #mmCH3c1cHcHcHc(c1H)CO(OH) ;  5.52E-13   0.0  0.0000E+00  &
> CO2                                                                1.000
3960a4299,4311
> **UPDATED MCM .2: MXYLCO2H + OH => ring addition products (EPA gives as 68% channel: we use 73% of kOH)
> **                                 4 addition sites: we use 2 deloc isomers of ......
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CO(OH) ;  7.46E-13   0.0  0.0000E+00  &
> -O1--O-CH(C2H(OH))CH(OO.)Cd(CO(OOH))=CdHC12CH3    1.000
> *******************
> **UPDATED MCM .2: MXYLCO2H + OH => ring addition products (EPA gives as 68% channel: we use 73% of kOH)
> **                                 4 addition sites: we use 2 deloc isomers of ....
> REAC  2
> HO + #mmCH3c1cHcHcHc(c1H)CO(OH) ;  7.46E-13   0.0  0.0000E+00  &
> CH3C12CH(OO.)Cd(CO(OOH))=CdHCH(C1H(OH))-O--O2-    1.000
> *******************
> ** MCM 3.2: MXYL1O + NO2 => TOL1OHNO2
3964a4316
> ** MCM 3.2: MXYL1OOH + HV => MXYL1O
3969a4322,4327
> **ORIGINAL MCM 3.2 : MXYL1OOH + OH => MXYL1O2 : abstr from -OOH************
> *REAC  2
> *HO + #mmc1HcHcHc(OOH)cHc1CH3 ;   0.2780E-10   0.0  0.0000E+00  &
> *#mmc1HcHcHc(OO.)cHc1CH3                                            1.000
> *******************
> **UPDATED MCM 3.2: MXYL1OOH 7% OH channel => MXYL1O2 : abstr from -OOH************
3971c4329
< HO + #mmc1HcHcHc(OOH)cHc1CH3 ;  0.1900E-11   0.0 -0.1900E+03  &
---
> HO + #mmc1HcHcHc(OOH)cHc1CH3 ;   4.0E-12  0.0  0.0000E+00  &
3973a4332,4346
> **UPDATED MCM 3.2: MXYL1OOH 93% OH channel => addition products************
> **      3 favored attack sites, we choose the 2 with more stable products (1st of 2)
> REAC  3
> HO + #mmc1HcHcHc(OOH)cHc1CH3 ;   2.81E-11  0.0  0.0000E+00  &
> HO                              1.000
> C1H(OH)COCdH=CdHCdH=Cd1CH3       1.000
> *******************
> **UPDATED MCM 3.2: MXYL1OOH 93% OH channel => addition products************
> **      3 favored attack sites, we choose the 2 with more stable products (2nd of 2)
> REAC  3
> HO + #mmc1HcHcHc(OOH)cHc1CH3 ;   2.81E-11  0.0  0.0000E+00  &
> HO                              1.000
> C1H(OH)CdH=CdHCd(CH3)=CdHC1O    1.000
> *******************
> ** MCM 3.2: MXYL: N PATHWAY
3978a4352
> ** MCM 3.2: MXYL: N PATHWAY
3983a4358
> ** MCM 3.2: MXYL: N PATHWAY
3987a4363
> ** MCM 3.2: MXYL: N PATHWAY
3992a4369
> ** MCM 3.2: MXYL: N PATHWAY
3997a4375
> ** MCM 3.2: MXYL: N PATHWAY
4001a4380
> ** MCM 3.2: MXYL: N PATHWAY
4006a4386
> ** MCM 3.2: MXYL: N PATHWAY
4010a4391
> ** MCM 3.2 TO CHECK
4014a4396
> ** MCM 3.2 TO CHECK
4019a4402
> ** MCM 3.2 TO CHECK
4023a4407
> ** MCM 3.2: MXYL: N PATHWAY
4028a4413
> ** MCM 3.2: MXYL: N PATHWAY
4033a4419
> ** MCM 3.2: MXYL: N PATHWAY
4037a4424
> ** MCM 3.2: MXYL: N PATHWAY
4043a4431
> ** MCM 3.2: MXYL: N PATHWAY
4048a4437
> ** MCM 3.2: MXYL: N PATHWAY
4052a4442
> ** MCM 3.2: MXYL: N PATHWAY
4058a4449
> ** MCM 3.2: MXYL: N PATHWAY
4063a4455
> ** MCM 3.2: MXYL: N PATHWAY
4067a4460
> ** MCM 3.2: MXYL: N PATHWAY
4073a4467
> ** MCM 3.2: MXYL: N PATHWAY
4078a4473
> ** MCM 3.2: MXYL: N PATHWAY
4082a4478
> ** MCM 3.2: MXYL: N PATHWAY
4089a4486
> ** MCM 3.2: MXYL: N PATHWAY
4094a4492
> ** MCM 3.2: MXYL: N PATHWAY
4098a4497,4501
> *** END OF MXYL ***
> *******************
> ** START OF PXYL **
> *******************
> ** MCMv3.2: PXYL + OH
13791a14195,14199
> *** END
> ********************************************************************
> ** mcm.3.3.1.dat, version of Feb 9, 2016.                         **
> ** isoprene subset created Feb 29, 2016.                          **
> ********************************************************************
13818c14226
< #CISOPA                                                      1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
13822c14230
< #CISOPC                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2.                                       1.000
13840c14248
< #TISOPA                                                       1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
13844c14252
< #TISOPC                                       1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2.                                       1.000
13988,13989c14396,14397
< #CISOPA + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
< #CISOPAO2                                   1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
> #CH3Cd(CH2(OH))=CdHCH2(OO.)                                   1.000
13992c14400
< #CISOPA + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
---
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
13996,14005c14404,14405
< #CISOPC + OXYGEN ;  0.2000E-11   0.0  0.0000E+00  &
< #CISOPCO2                                                     1.000
< *******************
< REAC  2
< #CISOPC + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
< #CH2(OH)CH(OO.)Cd(CH3)=CdH2                                   1.000
< *******************
< REAC  2
< #TISOPC + OXYGEN ;  0.2500E-11   0.0  0.0000E+00  &
< #ISOPCO2                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2. + OXYGEN ;  0.2000E-11   0.0  0.0000E+00  &
> #CH2(OH)CdH=Cd(CH3)CH2(OO.)                                   1.000
14008c14408
< #TISOPC + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
---
> #CH2(OH)CdH=Cd(CH3)CH2. + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
14081,14082c14481,14482
< #TISOPA + OXYGEN ;  0.2500E-11   0.0  0.4800E+03  &
< #ISOPAO2                                                      1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.2500E-11   0.0  0.4800E+03  &
> #CH3Cd(CH2(OH))=CdHCH2(OO.)                                   1.000
14085c14485
< #TISOPA + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
---
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
14087a14488,14495
> REAC  2
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.2500E-11   0.0  0.4800E+03  &
> #CH2(OH)CdH=Cd(CH3)CH2(OO.)                                   1.000
> *******************
> REAC  2
> #CH2(OH)Cd(CH3)=CdHCH2. + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
> #CH2(OH)CH(OO.)Cd(CH3)=CdH2                                   1.000
> *******************
14358c14766
< HO2 + #CISOPAO2 ;  0.2910E-12   0.0 -0.1300E+04  &
---
> HO2 + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2910E-12   0.0 -0.1300E+04  &
14362c14770
< NO + #CISOPAO2 ;  0.2700E-11   0.0 -0.3600E+03  &
---
> NO + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2700E-11   0.0 -0.3600E+03  &
14364c14772
< #CISOPAO                                                    1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
14367c14775
< NO + #CISOPAO2 ;  0.2700E-11   0.0 -0.3600E+03  &
---
> NO + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2700E-11   0.0 -0.3600E+03  &
14371c14779
< NO3 + #CISOPAO2 ;  0.2300E-11   0.0  0.0000E+00  &
---
> NO3 + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2300E-11   0.0  0.0000E+00  &
14373c14781
< #CISOPAO                                                     1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
14376c14784
< #CISOPAO2 ;  0.1780E+12   0.0  0.8591E+04  &
---
> #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.1780E+12   0.0  0.8591E+04  &
14380c14788
< #CISOPAO2 ;  0.1780E+12   0.0  0.8591E+04  &
---
> #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.1780E+12   0.0  0.8591E+04  &
14385,14386c14793,14794
< #CISOPAO2 ;  0.5220E+16   0.0  0.9838E+04  &
< #CISOPA                                                       1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.5220E+16   0.0  0.9838E+04  &
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
14408c14816
< #CISOPA                                                     1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
14417,14418c14825,14826
< #CH3C(OO.)(CH2(OH))CdH=CdH2 ;  0.8550E+16   0.0  0.10743E+05  &
< #TISOPA                                                      1.000
---
> #CH3C(OO.)(CH2(OH))CdH=CdH2 ;  0.1700E+16   0.0  0.1103E+05  &
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
14421c14829
< HO2 + #CISOPCO2 ;  0.2050E-12   0.0 -0.1300E+04  &
---
> HO2 + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2050E-12   0.0 -0.1300E+04  &
14425c14833
< NO + #CISOPCO2 ;  0.2465E-11   0.0 -0.3600E+03  &
---
> NO + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2465E-11   0.0 -0.3600E+03  &
14427c14835
< #CISOPCO                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
14430c14838
< NO + #CISOPCO2 ;  0.2349E-12   0.0 -0.3600E+03  &
---
> NO + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2349E-12   0.0 -0.3600E+03  &
14434c14842
< NO3 + #CISOPCO2 ;  0.2300E-11   0.0  0.0000E+00  &
---
> NO3 + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2300E-11   0.0  0.0000E+00  &
14436c14844
< #CISOPCO                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
14439c14847
< #CISOPCO2 ;  0.4800E+12   0.0  0.8174E+04  &
---
> #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.4800E+12   0.0  0.8174E+04  &
14443c14851
< #CISOPCO2 ;  0.4800E+12   0.0  0.8174E+04  &
---
> #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.4800E+12   0.0  0.8174E+04  &
14448,14449c14856,14857
< #CISOPCO2 ;  0.3060E+16   0.0  0.10254E+05  &
< #CISOPC                                                       1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.3060E+16   0.0  0.10254E+05  &
> #CH2(OH)CdH=Cd(CH3)CH2.                                       1.000
14471c14879
< #CISOPC                                                       1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2.                                       1.000
14481c14889
< #TISOPC                                                       1.000
---
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
14672c15080
< HO2 + #ISOPAO2 ;  0.2910E-12   0.0 -0.1300E+04  &
---
> HO2 + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2910E-12   0.0 -0.1300E+04  &
14676c15084
< NO + #ISOPAO2 ;  0.2349E-12   0.0 -0.3600E+03  &
---
> NO + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2349E-12   0.0 -0.3600E+03  &
14680c15088
< NO + #ISOPAO2 ;  0.2465E-11   0.0 -0.3600E+03  &
---
> NO + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2465E-11   0.0 -0.3600E+03  &
14682c15090
< #ISOPAO                                                      1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
14685c15093
< NO3 + #ISOPAO2 ;  0.2300E-11   0.0  0.0000E+00  &
---
> NO3 + #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2300E-11   0.0  0.0000E+00  &
14687c15095
< #ISOPAO                                                      1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
14690,14691c15098,15099
< #ISOPAO2 ;  0.2860E+15   0.0  0.9028E+04  &
< #TISOPA                                       1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(OO.) ;  0.2860E+15   0.0  0.9028E+04  &
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
14694c15102
< HO2 + #ISOPCO2 ;  0.2050E-12   0.0 -0.1300E+04  &
---
> HO2 + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2050E-12   0.0 -0.1300E+04  &
14698c15106
< NO + #ISOPCO2 ;  0.2349E-12   0.0 -0.3600E+03  &
---
> NO + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2349E-12   0.0 -0.3600E+03  &
14702c15110
< NO + #ISOPCO2 ;  0.2465E-11   0.0 -0.3600E+03  &
---
> NO + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2465E-11   0.0 -0.3600E+03  &
14704c15112
< #CISOPCO                                    1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
14707c15115
< NO3 + #ISOPCO2 ;  0.2300E-11   0.0  0.0000E+00  &
---
> NO3 + #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2300E-11   0.0  0.0000E+00  &
14709c15117
< #CISOPCO                                    1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
14712,14713c15120,15121
< #ISOPCO2 ;  0.2130E+15   0.0  0.9984E+04  &
< #TISOPC                                       1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(OO.) ;  0.2130E+15   0.0  0.9984E+04  &
> #CH2(OH)Cd(CH3)=CdHCH2.                                       1.000
15008c15416
< #ISOPAO                                                      1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
15022c15430
< #ISOPAO2                                   1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(OO.)                                   1.000
15025c15433
< #CISOPAO ;  0.1900E+06   0.0  0.0000E+00  &
---
> #CH3Cd(CH2(OH))=CdHCH2(O.) ;  0.1900E+06   0.0  0.0000E+00  &
15029c15437
< #CISOPAO ;  0.6300E+06   0.0  0.0000E+00  &
---
> #CH3Cd(CH2(OH))=CdHCH2(O.) ;  0.6300E+06   0.0  0.0000E+00  &
15034c15442
< #CISOPAO ;  0.1800E+06   0.0  0.0000E+00  &
---
> #CH3Cd(CH2(OH))=CdHCH2(O.) ;  0.1800E+06   0.0  0.0000E+00  &
15041c15449
< #ISOPAO                                                      1.000
---
> #CH3Cd(CH2(OH))=CdHCH2(O.)                                    1.000
15167c15575
< #CISOPCO                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
15181c15589
< #ISOPCO2                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(OO.)                                   1.000
15184c15592
< #CISOPCO ;  0.3000E+06   0.0  0.0000E+00  &
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.) ;  0.3000E+06   0.0  0.0000E+00  &
15188c15596
< #CISOPCO ;  0.5200E+06   0.0  0.0000E+00  &
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.) ;  0.5200E+06   0.0  0.0000E+00  &
15193c15601
< #CISOPCO ;  0.1800E+06   0.0  0.0000E+00  &
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.) ;  0.1800E+06   0.0  0.0000E+00  &
15200c15608
< #CISOPCO                                                      1.000
---
> #CH2(OH)CdH=Cd(CH3)CH2(O.)                                    1.000
15450,15454c15858
< **ORIGINAL*****************
< *REAC  2
< *HO + #CH3C(OOH)(CH2(OH))CH2CHO ;  0.2550E-10   0.0  0.0000E+00  &
< *#CH3C(OO.)(CH2(OH))CH2CHO                                     1.000
< **JMLT EDIT 200512*****************
---
> *******************
15456c15860
< HO + #CH3C(OOH)(CH2(OH))CH2CHO ;  1.974E-12   0.0    -190.  &
---
> HO + #CH3C(OOH)(CH2(OH))CH2CHO ;  0.2550E-10   0.0  0.0000E+00  &
15458,15466d15861
< **JMLT EDIT 200512*****************
< REAC  3
< HO + #CH3C(OOH)(CH2(OH))CH2CHO ;  3.989E-12   0.0    0.00  &
< HO2                                                       1.000
< CH3C(OOH)(CHO)CH2CHO                                      1.000
< **JMLT EDIT 200512*****************
< REAC  2
< HO + #CH3C(OOH)(CH2(OH))CH2CHO ;  2.158E-11   0.0    0.00  &
< CH3C(OOH)(CH2(OH))CH2CO(OO.)                             1.000
15593c15988
< #ISOPAO ;  0.1000E+07   0.0  0.0000E+00  &
---
> #CH3Cd(CH2(OH))=CdHCH2(O.) ;  0.1000E+07   0.0  0.0000E+00  &
15596a15992,15996
> #CH2(OH)CdH=Cd(CH3)CH2(O.) + OXYGEN ;  0.2500E-13   0.0  0.3000E+03  &
> HO2                                                         1.000
> #CH2(OH)CdH=Cd(CH3)CHO                                        1.000
> *******************
> REAC  3
18441,18445c18841
< **ORIGINAL*****************
< *REAC  2
< *HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  0.3420E-10   0.0  0.0000E+00  &
< *#CH3C(OO.)(CO(OOH))CH(OH)CHO                                  1.000
< **JMLT EDIT 200512*****************
---
> *******************
18447c18843
< HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  1.918E-12   0.0  -190.  &
---
> HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  0.3420E-10   0.0  0.0000E+00  &
18449,18461d18844
< **JMLT EDIT 200512*****************
< REAC  3
< HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  5.634E-12   0.0  0.00  &
< HO2                                                           1.000
< CH3C(OOH)(CO(OOH))COCHO                                      1.000
< **JMLT EDIT 200512*****************
< REAC  2
< HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  2.097E-11   0.0  0.00  &
< CH3C(OOH)(CO(OOH))CH(OH)CO(OO.)                                  1.000
< **JMLT EDIT 200512*****************
< REAC  2
< HO + #CH3C(OOH)(CO(OOH))CH(OH)CHO ;  1.918E-12   0.0  -190.  &
< CHOCH(OH)C(OOH)(CH3)CO(OO.)                                  1.000
18601,18605c18984
< **ORIGINAL*****************
< *REAC  2
< *HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  0.3420E-10   0.0  0.0000E+00  &
< *#CO(OOH)CH(OH)C(OO.)(CH3)CHO                                  1.000
< **JMLT EDIT 200512*****************
---
> *******************
18607c18986
< HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  1.918E-12   0.0  -190.  &
---
> HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  0.3420E-10   0.0  0.0000E+00  &
18609,18621d18987
< **JMLT EDIT 200512*****************
< REAC  3
< HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  5.634E-12   0.0  0.00  &
< HO2                                                          1.000
< CO(OOH)COC(OH)(CH3)CHO                                      1.000
< **JMLT EDIT 200512*****************
< REAC  2
< HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  5.634E-12   0.0  0.00  &
< CO(OOH)CH(OH)C(OOH)(CH3)CO(OO.)                             1.000
< **JMLT EDIT 200512*****************
< REAC  2
< HO + #CO(OOH)CH(OH)C(OOH)(CH3)CHO ;  1.918E-12   0.0  -190.  &
< CH3C(OOH)(CHO)CH(OH)CO(OO.)                                 1.000
20129,20133c20495
< **ORIGINAL*****************
< *REAC  2
< *HO + #C1H(OH)CO-O-COC1(OOH)CH3 ;  0.1690E-10   0.0  0.0000E+00  &
< *#C1H(OH)CO-O-COC1(OO.)CH3                                     1.000
< **JMLT EDIT 200512*****************
---
> *******************
20135c20497
< HO + #C1H(OH)CO-O-COC1(OOH)CH3 ;  2.028E-12   0.0   -190.  &
---
> HO + #C1H(OH)CO-O-COC1(OOH)CH3 ;  0.1690E-10   0.0  0.0000E+00  &
20137,20141d20498
< **JMLT EDIT 200512*****************
< REAC  3
< HO + #C1H(OH)CO-O-COC1(OOH)CH3 ;  2.028E-12   0.0   -190.  &
< HO2                                                      1.000
< C1OCO-O-COC1(OOH)CH3                                     1.000
20813,21521c21170
< REAC  9
< HO + #CH3Cd(CH3)=CdHCH2CH2Cd(=CdH2)CdH=CdH2 ; 0.919E-11  0.0  -1071.  &
< CH3C(OO.)(CH3)CH(OH)CH2CH2Cd(=CdH2)CdH=CdH2                 0.231
< CH3C(OH)(CH3)CH(OO.)CH2CH2Cd(=CdH2)CdH=CdH2                 0.120
< #CMYRCA                                                     0.187
< #CMYRCC                                                     0.155
< CH3Cd(CH3)=CdHCH2CH2Cd(=CdH2)CH(OH)CH2(OO.)                 0.027
< CH3Cd(CH3)=CdHCH2CH2C(OH)(CH2(OO.))CdH=CdH2                 0.027
< #TMYRCA                                                     0.187
< #TMYRCC                                                     0.066
< *******************
< REAC  2
< #CMYRCA + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
< #CMYRCAO2                                   1.000
< *******************
< REAC  2
< #CMYRCA + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
< CH3Cd(CH3)=CdHCH2CH2C(OO.)(CH2(OH))CdH=CdH2                 1.000
< *******************
< REAC  2
< #CMYRCC + OXYGEN ;  0.2000E-11   0.0  0.0000E+00  &
< #CMYRCCO2                                                     1.000
< *******************
< REAC  2
< #CMYRCC + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
< CH2(OH)CH(OO.)Cd(=CdH2)CH2CH2CdH=Cd(CH3)CH3                   1.000
< *******************
< REAC  2
< #TMYRCA + OXYGEN ;  0.2500E-11   0.0  0.4800E+03  &
< #MYRCAO2                                                      1.000
< *******************
< REAC  2
< #TMYRCA + OXYGEN ;  0.3000E-11   0.0  0.0000E+00  &
< CH3Cd(CH3)=CdHCH2CH2C(OO.)(CH2(OH))CdH=CdH2                  1.000
< *******************
< REAC  2
< #TMYRCC + OXYGEN ;  0.2500E-11   0.0  0.0000E+00  &
< #MYRCCO2                                                      1.000
< *******************
< REAC  2
< #TMYRCC + OXYGEN ;  0.3500E-11   0.0  0.0000E+00  &
< CH2(OH)CH(OO.)Cd(=CdH2)CH2CH2CdH=Cd(CH3)CH3                   1.000
< *******************
< *******************
< REAC  2
< HO2 + #CMYRCAO2 ;  0.2910E-12   0.0 -0.1300E+04  &
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OH))=CdHCH2(OOH)                   1.000
< *******************
< REAC  3
< NO + #CMYRCAO2;  0.2700E-11   0.0 -0.3600E+03  &
< NO2                                                         1.000
< #CMYRCAO                                                    1.000
< *******************
< REAC  2
< NO + #CMYRCAO2 ;  0.2700E-11   0.0 -0.3600E+03  &
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OH))=CdHCH2(ONO2)                 1.000
< *******************
< REAC  3
< NO3 + #CMYRCAO2 ;  0.2300E-11   0.0  0.0000E+00  &
< NO2                                                         1.000
< #CMYRCAO                                                     1.000
< *******************
< REAC  2
< #CMYRCAO2 ;  0.1780E+12   0.0  0.8591E+04  &
< CH3Cd(CH3)=CdHCH2CH2C(OO.)(CHO)CH(OOH)CH2(OOH)               1.000
< *******************
< REAC  3
< #CMYRCAO2 ;  0.1780E+12   0.0  0.8591E+04  &
< HO2                                                         1.000
< CH3Cd(CH3)=CdHCH2CH2Cd(CHO)=CdHCH2(OOH)                     1.000
< *******************
< REAC  2
< #CMYRCAO2 ;  0.5220E+16   0.0  0.9838E+04  &
< #CMYRCA                                                       1.000
< *******************
< REAC  2
< HO2 + #CMYRCCO2 ;  0.2050E-12   0.0 -0.1300E+04  &
< CH2(OH)CdH=Cd(CH2(OOH))CH2CH2CdH=Cd(CH3)CH3                  1.000
< *******************
< REAC  3
< NO + #CMYRCCO2 ;  0.2465E-11   0.0 -0.3600E+03  &
< NO2                                                         1.000
< #CMYRCCO                                                      1.000
< *******************
< REAC  2
< NO + #CMYRCCO2 ;  0.2349E-12   0.0 -0.3600E+03  &
< CH2(OH)CdH=Cd(CH2(ONO2))CH2CH2CdH=Cd(CH3)CH3                  1.000
< *******************
< REAC  3
< NO3 + #CMYRCCO2 ;  0.2300E-11   0.0  0.0000E+00  &
< NO2                                                         1.000
< #CISOPCO                                                      1.000
< *******************
< REAC  2
< #CMYRCCO2 ;  0.4800E+12   0.0  0.8174E+04  &
< CH3Cd(CH3)=CdHCH2CH2C(OOH)(CH2(OOH))CH(OO.)CHO                1.000
< *******************
< REAC  3
< #CMYRCCO2 ;  0.4800E+12   0.0  0.8174E+04  &
< HO2                                                         1.000
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OOH))=CdHCHO                       1.000
< *******************
< REAC  2
< #CMYRCCO2 ;  0.3060E+16   0.0  0.10254E+05  &
< #CMYRCC                                                       1.000
< *******************
< REAC  2
< HO2 + #MYRCAO2 ;  0.2910E-12   0.0 -0.1300E+04  &
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OH))=CdHCH2(OOH)                   1.000
< *******************
< REAC  2
< NO + #MYRCAO2 ;  0.2349E-12   0.0 -0.3600E+03  &
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OH))=CdHCH2(ONO2)                 1.000
< *******************
< REAC  3
< NO + #MYRCAO2 ;  0.2465E-11   0.0 -0.3600E+03  &
< NO2                                                         1.000
< #MYRCAO                                                      1.000
< *******************
< REAC  3
< NO3 + #MYRCAO2 ;  0.2300E-11   0.0  0.0000E+00  &
< NO2                                                         1.000
< #MYRCAO                                                      1.000
< *******************
< REAC  2
< #MYRCAO2 ;  0.2860E+15   0.0  0.9028E+04  &
< #TMYRCA                                       1.000
< *******************
< REAC  2
< HO2 + #MYRCCO2 ;  0.2050E-12   0.0 -0.1300E+04  &
< CH2(OH)CdH=Cd(CH2(OOH))CH2CH2CdH=Cd(CH3)CH3                 1.000
< *******************
< REAC  2
< NO + #MYRCCO2 ;  0.2349E-12   0.0 -0.3600E+03  &
< CH2(OH)CdH=Cd(CH2(ONO2))CH2CH2CdH=Cd(CH3)CH3                 1.000
< *******************
< REAC  3
< NO + #MYRCCO2 ;  0.2465E-11   0.0 -0.3600E+03  &
< NO2                                                         1.000
< #CMYRCCO                                    1.000
< *******************
< REAC  3
< NO3 + #MYRCCO2 ;  0.2300E-11   0.0  0.0000E+00  &
< NO2                                                         1.000
< #CMYRCCO                                    1.000
< *******************
< REAC  2
< #MYRCCO2 ;  0.2130E+15   0.0  0.9984E+04  &
< #TMYRCC                                       1.000
< *******************
< REAC  2
< #CMYRCAO ;  0.2300E+06   0.0  0.0000E+00  &
< CH3Cd(CH3)=CdHCH2CH2C(OO.)(CHO)CH(OOH)CH2(OH)               1.000
< *******************
< REAC  3
< #CMYRCAO ;  0.7700E+06   0.0  0.0000E+00  &
< HO2                                                         1.000
< CH3Cd(CH3)=CdHCH2CH2Cd(CHO)=CdHCH2(OH)                      1.000
< *******************
< * remove furan formation
< *REAC  3
< *#CMYRCAO ;  0.1800E+06   0.0  0.0000E+00  &
< *HO2                                                         1.000
< *#C1H2CH2-O-CH2C1HCH3                                          1.000
< *******************
< REAC  2
< #CMYRCCO ;  0.3700E+06   0.0  0.0000E+00  &
< CH3Cd(CH3)=CdHCH2CH2C(OOH)(CH2(OH))CH(OO.)CHO             1.000
< *******************
< REAC  3
< #CMYRCCO ;  0.6300E+06   0.0  0.0000E+00  &
< HO2                                                         1.000
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(OH))=CdHCHO                    1.000
< *******************
< * remove furan formation
< *REAC  3
< *#CMYRCCO ;  0.1800E+06   0.0  0.0000E+00  &
< *HO2                                                         1.000
< *#C1H2CH2-O-CH2C1HCH3                                          1.000
< *******************
< REAC  2
< #MYRCAO ;  0.1000E+07   0.0  0.0000E+00  &
< CH3Cd(CH3)=CdHCH2CdH=Cd(CH2(OH))CH(OO.)CH2(OH)          1.000
< *******************
< * beta myrcene + NO3 based on isoprene + NO3 (6%) and
< * 2methylbut2ene+NO3 (94%) according to MCM 3.3.1
< REAC  4
< NO3 + #CH3Cd(CH3)=CdHCH2CH2Cd(=CdH2)CdH=CdH2 ; 1.00E-11  0.0  0.  &
< CH3C(OO.)(CH3)CH(ONO2)CH2CH2Cd(=CdH2)CdH=CdH2               0.610
< CH3C(ONO2)(CH3)CH(OO.)CH2CH2Cd(=CdH2)CdH=CdH2               0.330
< CH3Cd(CH3)=CdHCH2CH2Cd(CH2(ONO2))=CdHCH2(OO.)               0.060
< *******************
< * beta myrcene + O3 based on isoprene + O3 (3% at 298K) and
< * 2methylbut2ene+O3 (97%) according to MCM 3.3.1
< * the isoprene + O3 part is neglected because it is significantly
< * slower than the 2methylbut2ene+O3 reaction
< REAC  10
< O3 + #CH3Cd(CH3)=CdHCH2CH2Cd(=CdH2)CdH=CdH2 ; 2.21E-15  0.0  520.  &
< CHOCH2CH2Cd(=CdH2)CdH=CdH2                                  0.500
< CH3C.(OO.)CH3                                               0.055
< CH3COCH2(OO.)                                               0.445
< HO                                                          0.445
< CH3COCH3                                                    0.500
< CH.(OO.)CH2CH2Cd(=CdH2)CdH=CdH2                             0.055
< CH2(OO.)CH2Cd(=CdH2)CdH=CdH2                                0.445
< CO                                                          0.445
< HO                                                          0.445
< *******************
< * beta-ocimene + OH based on (35%) 2-methylbut2ene+OH from MCM 3.3.1
< * for the isolated double bond
< * and (65%) 3-methyl-1,3-pentadiene from GECKO for the conjugated bonds
< REAC   8
< HO + #CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 ;  4.35e-11  0.0  -579.  &
< CH3C(OH)(CH3)CH(OO.)CH2CdH=Cd(CH3)CdH=CdH2                  0.116
< CH3C(OO.)(CH3)CH(OH)CH2CdH=Cd(CH3)CdH=CdH2                  0.234
< CH3Cd(CH3)=CdHCH2CH(OH)C(OO.)(CH3)CdH=CdH2                  0.272
< CH3Cd(CH3)=CdHCH2CH(OO.)C(OH)(CH3)CdH=CdH2                  0.148
< CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CH(OH)CH2(OO.)                  0.049
< CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CH(OO.)CH2(OH)                  0.090
< CH3Cd(CH3)=CdHCH2CH(OO.)Cd(CH3)=CdHCH2(OH)                  0.090
< * beta-ocimene + NO3 based on (24%) 2-methylbut2ene+OH from MCM 3.3.1
< * for the isolated double bond
< * and (76%) 3-methyl-1,3-pentadiene from GECKO for the conjugated bonds
< REAC   4
< NO3 + #CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 ;  3.951e-11  0.0  0.  &
< CH3Cd(CH3)=CdHCH2CH(ONO2)C(OO.)(CH3)CdH=CdH2                0.760
< CH3C(OO.)(CH3)CH(ONO2)CH2CdH=Cd(CH3)CdH=CdH2                0.160
< CH3C(ONO2)(CH3)CH(OO.)CH2CdH=Cd(CH3)CdH=CdH2                0.080
< * beta-ocimene + O3 based on (84%) 2-methylbut2ene+OH from MCM 3.3.1
< * for the isolated double bond
< * and (16%) 3-methyl-1,3-pentadiene from GECKO for the conjugated bonds
< * (split in two reactions to avoid problems)
< REAC 12
< O3 + #CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 ;  1.575e-15  0.0  626.  &
< CH3COCH3                                                    0.840
< CH.(OO.)CH2CdH=Cd(CH3)CdH=CdH2                              0.092
< CHOCH(OO.)CdH=Cd(CH3)CdH=CdH2                               0.748
< HO                                                          1.6396
< CHOCH2CdH=Cd(CH3)CdH=CdH2                                   0.840
< CH3C.(OO.)CH3                                               0.092
< CH3COCH2(OO.)                                               0.748
< CH3Cd(CH3)=CdHCH2CHO                                        0.080
< CH3C.(OO.)CdH=CdH2                                          0.012
< CdH2=CdHCOCH2(OO.)                                          0.058
< CO2                                                         0.088
< REAC 16
< O3 + #CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 ;  1.575e-15  0.0  626.  &
< CH3CdH=CdH2                                                 0.005
< CH3(OO.)                                                    0.005
< CHOCH2(O.)                                                  0.005
< CH3COCdH=CdH2                                               0.080
< CH3Cd(CH3)=CdHCH2CH.(OO.)                                   0.012
< CH3Cd(CH3)=CdHCH(OO.)CHO                                    0.048
< CH3Cd(CH3)=CdHCH3                                           0.022
< HO2                                                         0.052
< CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CHO                             0.080
< CH2.(OO.)                                                   0.028
< CO                                                          0.0776
< CH2O                                                        0.080
< CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CH.(OO.)                        0.028
< CH3Cd(CH3)=CdHCH2COCH(O.)CH3                                0.0392
< CH3Cd(CH3)=CdHCH2CdH=CdHCH3                                 0.014
< *******************    
< *******************    
< **Furan mechanism from Lindsay Hatch, PDX, 14-Sep-2014
< **Changes by Julia Lee-Taylor, NCAR, 11-Dec-2014: 
< ** - standardised formulae throughout
< ** - simplified kOH(abstr) for 2- & 3-furaldehyde, and 2-furan methanol
< ** - RO2 intermediates added for OH addition, decompose with k=kdec
< *******************    
< ******FURAN************  
< *******************    
< *k(OH) from Bierbach (1992); assuming only pathways A&B from Aschmann (2014) because product from C pathways will be the same as B; assuming addition to the 3 position (pathway D) is negligible
< *******************    
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1H ; 3.0E-11 0 0 &        
< #bbCHOCdH=CdHCH(OH)(OO.)  1
< *******************    
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1H ; 1.2E-11 0 0 &        
< -O1-CH(OH)CdH=CdHC1H(OO.) 1
< *******************
< REAC 3           
< #bbCHOCdH=CdHCH(OH)(OO.) ; 1e6 0 0 &     
< HO2        1.000    
< CHOCdH=CdHCHO 1  
< ******************* using k=kRO2NO from MCM   
< REAC 3           
< NO + #bbCHOCdH=CdHCH(OH)(OO.) ; 2.7E-12  0 -360 &     
< NO2        1.000    
< #bbCHOCdH=CdHCH(OH)(O.)  1
< ******************* using k=kdec from MCM   
< REAC 3           
< #bbCHOCdH=CdHCH(OH)(O.) ; 1e6 0 0 &     
< HO2        1.000    
< CO(OH)CdH=CdHCHO 1 
< *********************
< ******2-METHYL FURAN*********
< *******************    
< *k(OH) from Aschmann (2011); mechanism based on Aschmann (2014), assuming BR of Channel A is that in table 2 (0.31), remainder divided over B,C,&D channels    
< **************BR for A+B *HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 0.44*7.31E-11  0 0.0 &               
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 3.2E-11  0 0.0 &               
< #bbCH3COCdH=CdHCH(OH)(OO.) 1  
< ******************* using k=kdec from MCM
< REAC 3           
< #bbCH3COCdH=CdHCH(OH)(OO.) ; 1E6  0 0.0 &    
< HO2 1           
< CH3COCdH=CdHCHO 1            
< ******************* using k=kRO2NO from MCM
< REAC 3           
< NO + #bbCH3COCdH=CdHCH(OH)(OO.) ; 2.7E-12  0 -360 &    
< NO2 1
< #bbCH3COCdH=CdHCH(OH)(O.) 1
< ******************* using k=kdec from MCM  
< REAC 3
< #bbCH3COCdH=CdHCH(OH)(O.) ; 1E6  0 0.0 &  
< HO2 1         
< CH3COCdH=CdHCO(OH) 1  
< *******************Pathway C *HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 0.25*7.31E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 1.83E-11  0 0.0 &  
< -O1-CH(OH)CdH=CdHC1(OO.)CH3 1
< ********************using k=kRO2NO from MCM
< *REAC 3
< *NO + #bb-O1-CH(OH)CdH=CdHC1(OO.)CH3 ; 2.7E-12  0 -360 & 
< *NO2 1
< *#bb-O1-CH(OH)CdH=CdHC1(O.)CH3 1
< ******************* using k=kdec from MCM
< *REAC 3
< *#bb-O1-CH(OH)CdH=CdHC1(O.)CH3 ; 1E6  0 0.0 & 
< *CH3(OO.) 1
< *CO(OH)CdH=CdHCHO 1
< ******************* Pathway D *HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 0.31*7.31E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 2.27E-11  0 0.0 &  
< -O1-CH(OO.)CdH=CdHC1(OH)CH3 1
< ********************
< ********3-METHYL FURAN********
< ********************
< *k(OH) from Aschmann (2011); mechanism based on Aschmann (2014), assuming BR of Channel A is that in table 2 (0.38), remainder divided over B,C,&D channels         
< ****************************** Pathways A & B *HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 0.26*8.73E-11  0 0.0 & 
< REAC 2           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 2.27E-11  0 0.0 &               
< #bbCH3Cd(CHO)=CdHCH(OH)(OO.)  1
< ******************* using k=kdec from MCM
< REAC 3           
< #bbCH3Cd(CHO)=CdHCH(OH)(OO.)  ; 1E6  0 0.0 &    
< HO2 1           
< CH3Cd(CHO)=CdHCHO 1            
< ******************* using k=kRO2NO from MCM
< REAC 3           
< NO + #bbCH3Cd(CHO)=CdHCH(OH)(OO.) ; 2.7E-12  0 -360 &    
< NO2 1
< #bbCH3Cd(CHO)=CdHCH(OH)(O.) 1
< ******************* using k=kdec from MCM  
< REAC 3
< #bbCH3Cd(CHO)=CdHCH(OH)(O.) ; 1E6  0 0.0 &  
< HO2 1         
< CO(OH)CdH=Cd(CH3)CHO   1
< *******************Pathway C *HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 0.10*8.73E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 0.87E-11  0 0.0 &  
< -O1-CH(OO.)Cd(CH3)=CdHC1H(OH) 1
< ********************using k=kRO2NO from MCM
< *REAC 3
< *NO + #bb-O1-CH(OO.)Cd(CH3)=CdHC1H(OH) ; 2.7E-12  0 -360 & 
< *NO2 1
< *C1H(OH)CdH=Cd(CH3)CH(O.)-O1-  1
< ******************* using k=kdec from MCM
< *REAC 3
< *C1H(OH)CdH=Cd(CH3)CH(O.)-O1- ; 1E6  0 0.0 &
< *HO2 1
< *CH3Cd(CO(OH))=CdHCHO 1
< ******************* Pathway D *HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 0.64*8.73E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CH3 ; 5.60E-11  0 0.0 &  
< C1H(OO.)CdH=Cd(CH3)CH(OH)-O1- 1
< ********************using k=kRO2NO from MCM
< *REAC 3
< *NO + C1H(OH)CH(OO.)Cd(CH3)=CdH-O1-  ; 2.7E-12  0 -360 &
< *NO2 1
< *C1H(OH)CH(O.)Cd(CH3)=CdH-O1-  1
< ******************* using k=kdec from MCM
< *REAC 3
< *C1H(OH)CH(O.)Cd(CH3)=CdH-O1-  ; 1E6  0 0.0 &
< *HO2 1
< *CH3Cd(CHO)=CdH-O-CHO 1
< ********************
< ******2-ETHYL FURAN*********
< ********************
< *k(OH) from Bierbach (1992); mechanism based on Aschmann (2014) for 2-Me furan, assuming BR of Channel A is that in table 2 (0.31), remainder divided over B,C,&D channels    
< **************BR for A+B *HO + #bb-O1-CdH=CdHCdH=Cd1CH2CH3 ; 0.44*10.77E-11  0 0.0 &               
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2CH3 ; 4.74E-11  0 0.0 &               
< #bbCH3CH2COCdH=CdHCH(OH)(OO.) 1  
< ******************* using k=kdec from MCM
< REAC 3           
< #bbCH3CH2COCdH=CdHCH(OH)(OO.) ; 1E6  0 0.0 &    
< HO2 1           
< CH3CH2COCdH=CdHCHO 1            
< ******************* using k=kRO2NO from MCM
< REAC 3           
< NO + #bbCH3CH2COCdH=CdHCH(OH)(OO.) ; 2.7E-12  0 -360 &    
< NO2 1
< #bbCH3CH2COCdH=CdHCH(OH)(O.) 1
< ******************* using k=kdec from MCM  
< REAC 3
< #bbCH3CH2COCdH=CdHCH(OH)(O.) ; 1E6  0 0.0 &  
< HO2 1         
< CH3CH2COCdH=CdHCO(OH) 1  
< *******************Pathway C *HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 0.25*10.77E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2CH3 ; 2.69E-11  0 0.0 &  
< -O1-CH(OH)CdH=CdHC1(OO.)CH2CH3 1
< ********************using k=kRO2NO from MCM
< *REAC 3
< *NO + #bb-O1-CH(OH)CdH=CdHC1(OO.)CH2CH3 ; 2.7E-12  0 -360 & 
< *NO2 1
< *#bb-O1-CH(OH)CdH=CdHC1(O.)CH2CH3 1
< ******************* using k=kdec from MCM
< *REAC 3
< *#bb-O1-CH(OH)CdH=CdHC1(O.)CH2CH3 ; 1E6  0 0.0 & 
< *CH3CH2(OO.) 1
< *CO(OH)CdH=CdHCHO 1
< ******************* Pathway D *HO + #bb-O1-CdH=CdHCdH=Cd1CH3 ; 0.31*10.77E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2CH3 ; 3.34E-11  0 0.0 &  
< -O1-CH(OO.)CdH=CdHC1(OH)CH2CH3 1
< ********************
< ********************
< *****2,5-DIMETHYL FURAN*********
< ********************
< *k(OH) from Aschmann (2011); mechanism based on Aschmann (2014), assuming BR of Channel A is that in table 2 (0.31), remainder divided over B,C,&D channels    
< **************BR for A+B *HO + #bb-O1-Cd(CH3)=CdHCdH=Cd1CH3 ; 0.28*12.5E-11  0 0.0 &               
< REAC 2           
< HO + #bb-O1-Cd(CH3)=CdHCdH=Cd1CH3 ; 3.5E-11  0 0.0 &               
< #bbCH3COCdH=CdHC(OH)(OO.)CH3 1  
< ******************* using k=kdec from MCM
< REAC 3           
< #bbCH3COCdH=CdHC(OH)(OO.)CH3 ; 1E6  0 0.0 &    
< HO2 1           
< CH3COCdH=CdHCOCH3 1            
< ******************* using k=kRO2NO from MCM
< REAC 3           
< NO + #bbCH3COCdH=CdHC(OH)(OO.)CH3 ; 2.7E-12  0 -360 &    
< NO2 1
< #bbCH3COCdH=CdHC(OH)(O.)CH3 1
< ******************* using k=kdec from MCM  
< REAC 3
< #bbCH3COCdH=CdHC(OH)(O.)CH3 ; 1E6  0 0.0 &  
< CH3(OO.) 1         
< CH3COCdH=CdHCO(OH) 1  
< *******************Pathway C *HO + #bb-O1-Cd(CH3)=CdHCdH=Cd1CH3 ; 0.72*12.5E-11  0 0.0 &  
< REAC 2           
< HO + #bb-O1-Cd(CH3)=CdHCdH=Cd1CH3 ; 9.0E-11  0 0.0 &  
< -O1-C(OO.)(CH3)CdH=CdHC1(OH)CH3 1
< ********************using k=kRO2NO from MCM
< *REAC 3
< *NO + #bb-O1-C(OO.)(CH3)CdH=CdHC1(OH)CH3 ; 2.7E-12  0 -360 & 
< *NO2 1
< *#bb-O1-C(O.)(CH3)CdH=CdHC1(OH)CH3 1
< ******************* using k=kdec from MCM
< *REAC 3
< *#bb-O1-C(O.)(CH3)CdH=CdHC1(OH)CH3 ; 1E6  0 0.0 & 
< *CH3(OO.) 1
< *-O1-COCdH=CdHC1(OH)CH3
< ********************
< ******FURFURAL************  
< ******************** Furfural, addition; k(OH)=total k (Bierbach 1995) less that of benzaldehyde (k=1e-11 from Bierbach 1995 who cites Atkinson 1990,1994)    
< **** Reaction at 2-position, 37.3% per Wang 2017
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CHO ; 1.3E-11  0 0.0 &    
< #bbCHOCdH=CdHC(.)(OH)CHO 1
< ************
< REAC 2           
< #bbCHOCdH=CdHC(.)(OH)CHO ; 2000 0 0.0 &
< #bbCHOCdH=CdHC(OO.)(OH)CHO 1
< ************
< REAC 2           
< #bbCHOCdH=CdHC(OO.)(OH)CHO ; 3.3e7 0 0.0 &
< #bbCHOCdH=CdHC(.)(OH)CHO 1
< ************
< REAC 5           
< NO2 + #bbCHOCdH=CdHC(.)(OH)CHO ; 2.e-11 0 0.0 &
< HO2 1
< CO 1
< CHOCdH=CdHCO(OH) 1
< NO 1
< ************
< REAC 4           
< O3 + #bbCHOCdH=CdHC(.)(OH)CHO ; 2.e-12 0 0.0 &
< HO2 1
< CO 1
< CHOCdH=CdHCO(OH) 1
< ************
< REAC 5           
< HO2 + #bbCHOCdH=CdHC(.)(OH)CHO ; 3.e-11 0 0.0 &
< HO2 1
< CO 1
< CHOCdH=CdHCO(OH) 1
< HO 1
< ************
< REAC 5           
< NO + #bbCHOCdH=CdHC(OO.)(OH)CHO ; 2.7e-12  0 -360 &
< NO2 1
< HO2 1
< CO 1
< CHOCdH=CdHCO(OH) 1
< ************
< REAC 3           
< #bbCHOCdH=CdHC(OO.)(OH)CHO ; 600 0 0 &
< HO2 1
< CHOCdH=CdHCOCHO 1
< *************
< **** Reaction at 5-position, 53.2% per Wang 2017
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CHO ; 1.9E-11  0 0.0 &    
< #bb-O1-CH(OH)CdH=CdHC1(.)CHO  1
< ************
< REAC 3          
< HO + #bb-O1-CdH=CdHCdH=Cd1CHO ; 2.1E-12  0 0.0 &    
< HO2 1
< CHOCdH=CdHCOCHO 1
< ************
< REAC 2           
< #bb-O1-CH(OH)CdH=CdHC1(.)CHO; 1.95e6  0 0.0 &    
< #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO 1
< ************
< REAC 2           
< #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO; 7.5e6  0 0.0 &    
< #bb-O1-CH(OH)CdH=CdHC1(.)CHO 1
< ************
< REAC 5           
< NO2 + #bb-O1-CH(OH)CdH=CdHC1(.)CHO ; 2.e-11 0 0.0 &
< HO2 1
< CO 1
< -O1-CH(OH)CdH=CdHC1O 1
< NO 1
< ************
< REAC 4           
< O3 + #bb-O1-CH(OH)CdH=CdHC1(.)CHO; 2.e-12 0 0.0 &
< HO2 1
< CO 1
< -O1-CH(OH)CdH=CdHC1O 1
< ************
< REAC 5           
< HO2 + #bb-O1-CH(OH)CdH=CdHC1(.)CHO; 3.e-11 0 0.0 &
< HO2 1
< CO 1
< -O1-CH(OH)CdH=CdHC1O 1
< HO 1
< ************
< REAC 4           
< #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO; 0.1 0 0.0 &    
< HO 1
< CO 1
< -O1-CH(OH)CdH=CdHC1O 1
< ************
< REAC 5           
< NO + #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO; 2.7e-12  0 -360 &
< NO2 1
< HO2 1
< CO 1
< -O1-CH(OH)CdH=CdHC1O 1
< ************ 
< REAC 2
< HO2 + #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO ; 2.24e-13 0 -1300 &  
< #bb-O1-CH(OH)CdH=CdHC1(OOH)CHO 1.00 
< ******************************* 
< REAC 2
< HO + #bb-O1-CH(OH)CdH=CdHC1(OOH)CHO; 3.6e-12 0 0.0 &
< #bb-O1-CH(OH)CdH=CdHC1(OO.)CHO  1
< *****************
< ******** Furfural abstraction,k(OH) for benzaldehyde (Bierbach 1995). Updated to Wang 2017, Scheme 2, 2.8%. Rest per Linsday for now.
< REAC 2
< HO + #bb-O1-CdH=CdHCdH=Cd1CHO ; 1.E-12  0  0.0 &
< #bb-O1-CdH=CdHCdH=Cd1CO(OO.) 1
< ********************  low NOx, k=KAPHO2 * branching ratio of 0.15 (assumed the same as benzaldehyde in MCM) 
< REAC 3
< HO2 + #bb-O1-CdH=CdHCdH=Cd1CO(OO.) ; 0.78e-13 0 -980 &
< O3 1.00
< #bb-O1-CdH=CdHCdH=Cd1CO(OH)  1.000
< ********************** low NOx, k=KAPHO2 * branching ratio of  0.41 (assumed the same as benzaldehyde in MCM)
< REAC 2
< HO2 + #bb-O1-CdH=CdHCdH=Cd1CO(OO.) ; 2.13e-13 0 -980 &
< #bb-O1-CdH=CdHCdH=Cd1CO(OOH)  1
< ********************** back reaction (assumed the same as benzaldehyde in MCM)
< REAC 2
< HO + #bb-O1-CdH=CdHCdH=Cd1CO(OOH) ; 4.66e-12 0 0.0 &
< #bb-O1-CdH=CdHCdH=Cd1CO(OO.)  1
< ************************ low NOx, k=KAPHO2 * branching ratio of 0.44 (assumed the same as benzaldehyde in MCM)
< REAC 4
< HO2 + #bb-O1-CdH=CdHCdH=Cd1CO(OO.) ; 2.23e-13 0 -980 &
< HO 1
< CO2 1
< #bbCd1H=CdHCdH=Cd(OO.)-O1- 1
< *******************************  based on MCM mechanism for benzaldehyde; k = KRO2HO2 * 0.77  
< REAC 2
< HO2 + #bbCd1H=CdHCdH=Cd(OO.)-O1- ; 2.24e-13 0 -1300 &  
< #bbCd1(OOH)=CdHCdH=CdH-O1- 1.00 
< ******************************* back reaction (reaction and k from MCM for benzaldehyde)
< REAC 2
< HO + #bbCd1(OOH)=CdHCdH=CdH-O1- ; 3.6e-12 0 0.0 &
< #bbCd1H=CdHCdH=Cd(OO.)-O1-  1
< ******************Furfural, high NOx, lose CO2 (from MCM for benzaldehyde); k=KAPNO
< REAC 4
< NO + #bb-O1-CdH=CdHCdH=Cd1CO(OO.) ; 7.5e-12 0 -290 &
< NO2 1
< CO2 1
< #bbCd1H=CdHCdH=Cd(OO.)-O1- 1
< ***************************** from MCM mech of benzaldehyde; k=KRO2NO
< REAC 3
< NO + #bbCd1H=CdHCdH=Cd(OO.)-O1- ; 2.7e-12  0 -360 &
< NO2 1
< #bbCd1H=CdHCdH=Cd(O.)-O1-  1
< **************************** (assumed the same as benzaldehyde in MCM) assuming NO2 add to the ortho position as in benzaldehyde
< REAC 2
< NO2 + #bbCd1H=CdHCdH=Cd(O.)-O1- ;  2.08e-12 0 0.0 &
< #bbCd1(OH)=Cd(NO2)CdH=CdH-O1-  1
< **************************** (assumed the same as benzaldehyde in MCM)
< REAC 2
< O3 + #bbCd1H=CdHCdH=Cd(O.)-O1- ;  2.86e-13 0 0.0 &
< #bbCd1H=CdHCdH=Cd(OO.)-O1- 1
< ***************************** 
< ****************** 3-FURALDEHYDE ********************
< ****************** 3-furaldehyde, addition; k(OH)=total k minus that of benzaldehyde (k=1e-11 from Bierbach 1995 who cites Atkinson 1990,1994)
< ****** abstraction rate constant updated to Wang value for furfural, two addition channels assumed equal, chemistry kept simple.
< REAC 3           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CHO ; 3.2E-11  0 0.0 &    
< HO2 1           
< CHOCdH=Cd(CHO)CHO 1           
< * via CHOCdH=Cd(CHO)CH2(OO.)
< ***********************
< REAC 2           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CHO ; 6.9E-12  0 0.0 &               
< -O1-CH(OO.)CdH=Cd(CHO)C1H(OH) 1           
< ***********************
< REAC 2           
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CHO ; 6.9E-12  0 0.0 &               
< -O1-CH(OH)CdH=Cd(CHO)C1H(OO.) 1           
< ***********************
< ******************3-furaldehyde; abstraction; k(OH) for benzaldehyde (Bierbach 1995); updated to use Wang 2-furfural result.
< REAC 2
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CHO ; 1.0E-12  0  0.0 &
< #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.) 1
< ********************* Low NOx, k=KAPHO2 * branching ratio of  0.15 (assumed the same as benzaldehyde in MCM)
< REAC 3
< HO2 + #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.); 0.78e-13 0 -980 &
< O3 1
< #bb-O1-CdH=CdHCd(=Cd1H)CO(OH)  1
< *********************** Low NOx, k=KAPHO2 * branching ratio of  0.41 (assumed the same as benzaldehyde in MCM)
< REAC 2
< HO2 + #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.) ; 2.13e-13 0 -980 &
< #bb-O1-CdH=CdHCd(=Cd1H)CO(OOH)  1
< ************************* reverse reaction (assumed the same as benzaldehyde in MCM)
< REAC 2
< HO + #bb-O1-CdH=CdHCd(=Cd1H)CO(OOH) ; 4.66e-12 0 0.0 &
< #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.) 1
< **********************Low NOx, k=KAPHO2 * branching ratio of  0.44 (assumed the same as benzaldehyde in MCM)
< REAC 3
< HO2 + #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.)  ; 2.23e-13 0 -980 &
< CO2  1
< #bb-O1-CdH=Cd(OO.)CdH=Cd1H 1
< ****************************  based on MCM mechanism for benzaldehyde; k = k = KRO2HO2 * 0.77
< REAC 2
< HO2 + #bb-O1-CdH=Cd(OO.)CdH=Cd1H ; 2.24e-13 0 -1300 &
< #bb-O1-CdH=CdHCd(OOH)=Cd1H 1
< *************************back reaction ; based on MCM mechanism for benzaldehyde
< REAC 2
< HO + #bb-O1-CdH=CdHCd(OOH)=Cd1H  ; 3.6e-12 0 0.0 &
< #bb-O1-CdH=Cd(OO.)CdH=Cd1H  1
< ******************3-furaldehyde; high NOx based on MCM mechanism for benzaldehyde; k=KAPNO
< REAC 4
< NO + #bb-O1-CdH=CdHCd(=Cd1H)CO(OO.) ; 7.5e-12 0 -290 &
< NO2 1
< CO2 1
< #bb-O1-CdH=Cd(OO.)CdH=Cd1H 1
< ********************  based on MCM for benzaldehyde; k=KRO2NO
< REAC 3
< NO + #bb-O1-CdH=Cd(OO.)CdH=Cd1H ; 2.7e-12  0 -360 &
< NO2 1
< #bb-O1-CdH=Cd(O.)CdH=Cd1H  1
< ********************* based on MCM for benzaldehyde; assuming NO2 add to the ortho position as in benzaldehyde
< REAC 2
< NO2 + #bb-O1-CdH=Cd(O.)CdH=Cd1H ;  2.08e-12 0 0.0 &
< #bbCd1(NO2)=Cd(OH)CdH=CdH-O1-  1
< ********************* based on MCM for benzaldehyde
< REAC 2
< O3 + #bb-O1-CdH=Cd(O.)CdH=Cd1H ;  2.86e-13 0 0.0 &
< #bb-O1-CdH=Cd(OO.)CdH=Cd1H  1
< ***************************** 
< ****************** 2-FURAN METHANOL ******************
< ****************** 2-furan methanol; addition; assume rate and mech from furfural; k(OH)=total k (Bierbach 1995). NB: we did not write an abstraction channel so all reactant goes via addition.
< REAC 3           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2(OH) ; 1.7E-11  0 0.0 &    
< HO2 1           
< CH2(OH)COCdH=CdHCHO 1           
< * via CH2(OH)CH(OO.)CdH=CdHCHO
< *********************
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2(OH) ; 8.0E-12  0 0.0 &               
< -O1-CH(OO.)CdH=CdHC1(OH)CH2(OH) 1
< *********************
< REAC 2           
< HO + #bb-O1-CdH=CdHCdH=Cd1CH2(OH) ; 8.0E-12  0 0.0 &               
< -O1-CH(OH)CdH=CdHC1(OO.)CH2(OH) 1
< *********************            
< END            
---
> END
