* List of the VOC + NO3 rate constant * ---------------------------------- * * this file is read up to the keyword END. * Comment line (* as first character) can be placed * everywhere in the file. * * format of the file is free, but first column (chemical formula) * must be separate from the rate data by ":". Data after * the ";" are not read. The rate constant is given using the * following expression : k = A*(T)^n*exp(-E/T). * A,n,E must be given for each species. * * if no activation energy is provided, the value is for 298 K * *********************************************************************** * * alkane * ------ * CH3CH3 : 0.14E-17 0. 0. ; Atkinson 1997a CH3CH2CH3 : 1.70E-17 0. 0. ; Atkinson 1997a CH3CH2CH2CH3 : 2.76E-12 0. 3279. ; Atkinson 2003 CH3CH(CH3)CH3 : 3.05E-12 0 3060. ; Atkinson 2003 CH3CH2CH2CH2CH3 : 8.70E-17 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CH3 : 2.99E-12 0. 2927. ; Atkinson 2003 CH3CH2CH2CH2CH2CH3 : 1.10E-16 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CH2CH3 : 1.80E-16 0. 0. ; Atkinson 2003 CH3CH2CH(CH3)CH2CH3 : 2.20E-16 0. 0. ; Atkinson 2003 CH3CH(CH3)CH(CH3)CH3 : 4.40E-16 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH3 : 1.50E-16 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CH(CH3)CH3 : 1.50E-16 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CH(CH3)CH3 : 2.40E-16 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH3 : 1.90E-16 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CH2CH(CH3)CH3 : 9.00E-17 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH2CH3 : 2.30E-16 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH2CH2CH3 : 2.80E-16 0. 0. ; Atkinson 2003 *C1H2CH2CH2CH2CH2C1H2 : 1.40E-16 0. 0. ; Atkinson 2003 * * alkenes * --------------- * CdH2=CdH2 : 4.88E-18 2. 2282. ; Atkinson 2003 CH3CdH=CdH2 : 4.59E-13 0. 1156. ; Atkinson 2003 CH3CH2CdH=CdH2 : 3.14E-13 0. 938. ; Atkinson 2003 * cis-CH3CdH=CdHCH3 : 3.52E-13 0. 0. ; Atkinson 2003 * selected value is for trans butene CH3CdH=CdHCH3 : 1.22E-18 2. -382. ; Atkinson 2003 CH3Cd(CH3)=CdH2 : 3.44E-13 0. 0. ; Atkinson 2003 CH3CH2CH2CdH=CdH2 : 1.50E-14 0. 0. ; Atkinson 2003 CH3Cd(CH3)=CdHCH3 : 9.37E-12 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CdH=CdH2 : 1.80E-14 0. 0. ; Atkinson 2003 CH3Cd(CH3)=Cd(CH3)CH3 : 5.72E-11 0. 0. ; Atkinson 2003 CdH2=Cd(CH2CH3)CH2CH3 : 4.52E-13 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CdH=CdH2 : 2.00E-14 0. 0. ; Atkinson 2003 CdH2=CdHCdH=CdH2 : 1.00E-13 0. 0. ; Atkinson 2003 CH3CdH=CdHCdH=CdH2 : 1.50E-12 0. 0. ; Atkinson 1997a CdH2=Cd(CH3)CdH=CdH2 : 3.15E-12 0. 450. ; Atkinson 2005 CdH2=Cd(CH3)Cd(CH3)=CdH2 : 1.40E-12 0. 0. ; Atkinson 2005 CH3CdH=CdHCdH=CdHCH3 : 1.60E-11 0. 0. ; Atkinson 2003 CH3Cd(CH3)=CdHCH2CH2Cd(CdH=CdH2)=CdH2 : 1.10E-11 0. 0. ; Atkinson 2003 myrcene CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 : 2.20E-11 0. 0. ; Atkinson 2003 ocimene *C1H2CH2CdH=CdHC1H2 : 4.20E-13 0. 0. ; Atkinson 2003 *C1H2CH2CH2CdH=CdHC1H2 : 5.10E-13 0. 0. ; Atkinson 2003 *C1H2CdH=CdHCdH=CdHC1H2 : 1.15E-11 0. 0. ; Atkinson 2003 *C1H2CdH=CdHCH2CdH=Cd1H : 6.60E-13 0. 0. ; Atkinson 2003 *C1H2CH2CH2CH2CdH=CdHC1H2 : 5.10E-13 0. 0. ; Atkinson 2003 *C1H2CH2CH2CH2CdH=Cd1CH3 : 1.00E-11 0. 0. ; Atkinson 2003 *CH3Cd1=Cd(CH3)CH2CH2CH2C1H2 : 5.15E-11 0. 0. ; Atkinson 2003 *Cd1H=Cd(CH3)CH(CH3)CH2CH2C1H2 : 1.54E-11 0. 0. ; Atkinson 2003 C12HCH2CH(C1(CH3)CH3)CH2CdH=Cd2CH3 : 1.19E-12 0. -490 ; Atkinson 2003 alpha pinene CH3C1(CH3)CH(CH2C12H)CH2CH2Cd2=CdH2 : 2.51E-12 0. 0. ; Atkinson 2003 beta pinene *CH3Cd1=CdHCH2CH(C2(CH3)CH3)C2HC1H2 : 9.10E-12 0. 0. ; Atkinson 2003 carene *CH3Cd1=CdHCH2CH(Cd(CH3)=CdH2)CH2C1H2 : 1.22E-11 0. 0. ; Atkinson 2003 limonene *CH3Cd1=CdHCH2CH(CH(CH3)CH3)CdH=Cd1H : 7.30E-11 0. 0. ; Atkinson 2003 alpha phellandrene *CdH2=Cd1CH2CH2CH(CH(CH3)CH3)CdH=Cd1H : 8.00E-12 0. 0. ; Atkinson 2003 beta phellandrene *CdH2=Cd(C1HC2H2)CH2CH2C12CH(CH3)CH3 : 1.00E-11 0. 0. ; Atkinson 2003 sabinene *CH3Cd1=CdHCdH=Cd(CH(CH3)CH3)CH2C1H2 : 1.40E-10 0. 0. ; Atkinson 2003 alpha terpinene *CH3Cd1=CdHCH2Cd(CH(CH3)CH3)=CdHC1H2 : 2.90E-11 0. 0. ; Atkinson 2003 gamma terpinene * * * aromatics * --------- * *c1HcHcHcHcHc1CH3 : 7.00E-17 0. 0. ; Atkinson 2003 *CH3c1c(CH3)cHcHcHc1H : 4.10E-16 0. 0. ; Atkinson 2003 *CH3c1cHc(CH3)cHcHc1H : 2.60E-16 0. 0. ; Atkinson 2003 *CH3c1cHcHc(CH3)cHc1H : 5.00E-16 0. 0. ; Atkinson 2003 *CH3c1cHcHc(CH2CH3)cHc1H : 8.60E-16 0. 0. ; Atkinson 2003 *CH3c1c(CH3)c(CH3)cHcHc1H : 1.90E-15 0. 0. ; Atkinson 2003 *CH3c1c(CH3)cHc(CH3)cHc1H : 1.80E-15 0. 0. ; Atkinson 2003 *CH3c1cHc(CH3)cHc(CH3)c1H : 8.80E-16 0. 0. ; Atkinson 2003 *CH3c1cHcHc(CH(CH3)CH3)cHc1H : 1.00E-15 0. 0. ; Atkinson 2003 *c1HcHcHcHc2CH2CH2CH2c12 : 7.30E-15 0. 0. ; Atkinson 2003 *c1HcHcHcHc2CdH=CdHCH2c12 : 4.10E-12 0. 0. ; Atkinson 2003 *c1HcHcHcHc2CH2CH2CH2CH2c12 : 8.50E-15 0. 0. ; Atkinson 2003 *c1HcHcHcHcHc1CdH=CdH2 : 1.50E-12 0. 0. ; Atkinson 2003 * * * * aldehyde * --------- * CH3CHO : 1.40E-12 0. 1860. ; Atkinson 2003 CH3CH2CHO : 0.65E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CHO : 1.17E-12 0. 1500. ; Atkinson 2003 CH3CH(CH3)CHO : 3.60E-12 0. 1724. ; Atkinson 2003 CH3CH2CH2CH2CHO : 1.50E-14 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CHO : 1.90E-14 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CHO : 2.40E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CHO : 1.60E-14 0. 0. ; Atkinson 2003 CH3CH2CH(CH3)CHO : 2.70E-14 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CH2CHO : 1.80E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH(CH3)CHO : 2.70E-14 0. 0. ; Atkinson 2003 CH3CH2CH(CH3)CH2CHO : 2.40E-14 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CH2CHO : 1.70E-14 0. 0. ; Atkinson 2003 CH3CH2CH(CH2CH3)CHO : 4.50E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CHO : 1.90E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CHO : 1.70E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH2CHO : 2.00E-14 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH2CH2CHO : 2.20E-14 0. 0. ; Atkinson 2003 *c1HcHcHcHcHc1CHO : 2.40E-15 0. 0. ; Atkinson 2003 * * * alcohol * --------- * CH3(OH) : 9.40E-13 0. 2650. ; Atkinson 2003 CH3CH(OH)CH3 : 1.40E-15 0. 0. ; Atkinson 2003 CH3CH(OH)CH2CH3 : 2.10E-15 0. 0. ; Atkinson 2003 * * * ketone * --------- * CH3COCH3 : 3.00E-17 0. 0. ; Atkinson 1999 CH3COCH(CH3)CH3 : 5.00E-16 0. 0. ; NIST Data Base * * conjugated unsaturated carbonyl ( >C=C-CO-) * ------------------------------- * CdH2=CdHCHO : 2.50E-15 0. 0. ; Martinez 2000 CdH2=Cd(CH3)CHO : 3.40E-15 0. 0. ; Atkinson 2003 CdH2=CdHCOCH3 : 1.20E-16 0. 0. ; Rudich 96 CH3CdH=CdHCHO : 4.61E-15 0. 0. ; mean value (Atkinson 91,Atkinson 87,Martinez 2000) CH3CH2CdH=CdHCHO : 2.88E-14 0. 0. ; Martinez 2000 CH3CH2CH2CdH=CdHCHO : 3.35E-14 0. 0. ; mean value (Atkinson 95,Martinez 2000) CH3CH2CH2CH2CdH=CdHCHO : 9.59E-14 0. 0. ; Martinez 2000 CHOCdH=CdHCdH=CdHCHO : 5.34E-15 0. 0. ; Klotz 95 CHOCd(CH3)=CdHCdH=CdHCHO : 1.02E-14 0. 0. ; Klotz 95 * * mutifunctional species * ---------------------- * CHOCHO : 2.80E-12 0. 2375. ; Estimated by Carter (SAPRC99) * * Ludo,2010: vinyl ether and dihydrofuran *----------------------------------------- * CH3-O-CdH=CdH2 : 7.20E-13 0. 0. ; Scarfogliero 2006 CH3CH2-O-CdH=CdH2 : 13.1E-13 0. 0. ; Scarfogliero 2006 CH3CH2CH2-O-CdH=CdH2 : 13.3E-13 0. 0. ; Scarfogliero 2006 CH3CH2CH2CH2-O-CdH=CdH2 : 17.0E-13 0. 0. ; Scarfogliero 2006 C1H2CdH=Cd(CH3)-O-C1H2 : 1.68E-10 0. 0. ; Martin 2002 * END ======================================================================= Atkinson 1999 : Atkinson et al., Evaluated kinetic and photochemical data for atmospheric chemistry, organic species : Supplement VII J. Phys. Chem. Ref. Data, 28, 191-393, 1999 Atkinson 1997a : Gas phase tropospheric chemistry of VOC : 1. Alkanes and alkenes, J. Phys. Chem. Ref. Data, 2, 1997 Atkinson 1997b : Evaluated kinetic, photochemical and heterogeneous data for atmospheric chemistry:Sup. V, J. Phys. Chem. Ref. Data, 26, 521, 1997 Atkinson 1994 : Gas phase tropospheric chemistry of organic compounds J. Phys. Chem. Ref. Data,monograph 2, 1994 Atkinson 1989 : inetics and mechanisms of the gas phase reactons of the OH radical with organic compounds J. Phys. Chem. Ref. Data,monograph 1, 1989 Carter 1999 : Documentation of the SAPRC-99 chemical mechanism for VOC reactivity assessment, Report to California air resources board, Sept 1999 (see Carter Web site) Andresen 2000 : Andresen et al., Study of OH and NO3 reactions with aldehydes, Eurotrac symposium 2000. Martinez 2000 : Martin P., Salgado S., Baeza M.T. in Eurotrac 2 44 Chew 1998 : J.Chem.Soc.Faraday. Kwok 1996 : A. S., Arey J. and Atkinson R. Product Formation from the reaction of the NO3 Radical with isoprene and rate constants for the reactions of methacrolein and MVK with the NO3 radical. Int.J.Chem.Kin. 28, 925-934 Klotz 1995 : Bierbach, A.,Barnes, I. & Becker, K. H. Kinetic and mechanistic study of the atmospheric chemistry of muconaldehydes. Environmental Science & Technology 29, 2322-2332 (1995). Martin 2002 : Martin, P., et al., Formation and atmospheric reactions of 4,5-dihydro-2-methylfuran. Journal of Physical Chemistry A, 2002. 106(47): p. 11492-11501. Scarfogliero 2006 : Scarfogliero, M., et al., Kinetic and mechanistic study of the gas-phase reactions of a series of vinyl ethers with the nitrate radical. Journal of Physical Chemistry A, 2006. 110(38): p. 11074-11081. * CdH2=CdHCHO : 1.11E-15 0. 0. ; NIST Data Base CdH2=Cd(CH3)CHO : 4.40E-15 0. 0. ; NIST Data Base CH3CdH=CdHCHO : 5.12E-15 0. 0. ; NIST Data Base CdH2=CdHCOCH3 : 1.20E-16 0. 0. ; NIST Data Base CH3CH2CH2CdH=CdHCHO : 1.21E-14 0. 0. ; NIST Data Base