* List of the VOC + O3 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 * *********************************************************************** * * alkenes * --------------- * CdH2=CdH2 : 9.14E-15 0. 2580. ; Atkinson 2003 *CH3CdH=CdH2 : 5.51E-15 0. 1878. ; Atkinson 2003 *CH3CH2CdH=CdH2 : 3.36E-15 0. 1744. ; Atkinson 2003 * cis-CH3CdH=CdHCH3 : 3.22E-15 0. 968. ; Atkinson 2003 * selected value (below) is for trans butene CH3CdH=CdHCH3 : 6.64E-15 0. 1059. ; Atkinson 2003 *CH3Cd(CH3)=CdH2 : 2.70E-15 0. 1632. ; Atkinson 2003 CH3CH2CH2CdH=CdH2 : 2.13E-15 0. 1580. ; Atkinson 2003 CH3CH(CH3)CdH=CdH2 : 0.95E-17 0. 0. ; Atkinson 2003 CH3CH2Cd(CH3)=CdH2 : 4.90E-15 0. 1741. ; Atkinson 2003 CH3Cd(CH3)=CdHCH3 : 6.51E-15 0. 829. ; Atkinson 2003 CH3CH2CH2CH2CdH=CdH2 : 1.62E-15 0. 1480. ; Atkinson 2003 CH3CH2CdH=CdHCH2CH3 : 1.60E-16 0. 0. ; Atkinson 2003 CH3CH2CH2Cd(CH3)=CdH2 : 1.60E-17 0. 0. ; Atkinson 2003 CH3CH2CH(CH3)CdH=CdH2 : 3.80E-18 0. 0. ; Atkinson 2003 CH3CH(CH3)CH2CdH=CdH2 : 1.00E-17 0. 0. ; Atkinson 2003 CH3CH2Cd(CH3)=CdHCH3 : 5.60E-16 0. 0. ; Atkinson 2003 CH3CH(CH3)Cd(CH3)=CdH2 : 1.00E-17 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CdH=CdH2 : 3.90E-18 0. 0. ; Atkinson 2003 CH3Cd(CH3)=Cd(CH3)CH3 : 3.03E-15 0. 294. ; Atkinson 2003 CH3CH2Cd(CH2CH3)=CdH2 : 1.30E-17 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CdH=CdH2 : 4.20E-15 0. 1756. ; Atkinson 2003 CH3C(CH3)(CH3)Cd(CH3)=CdH2 : 7.75E-18 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CdH=CdH2 : 1.40E-17 0. 0. ; Atkinson 2003 CH3CH2CH2CdH=CdHCH2CH2CH3 : 1.30E-16 0. 0. ; Atkinson 2003 CH3CH(CH3)CdH=CdHCH(CH3)CH3 : 3.80E-17 0. 0. ; Atkinson 2003 CH3C(CH3)(CH3)CdH=CdHCH2CH3 : 4.00E-17 0. 0. ; Atkinson 2003 CH3CH(CH3)Cd(CH(CH3)CH3)=CdH2 : 3.00E-18 0. 0. ; Atkinson 2003 CH3CH2CH2CH2CH2CH2CH2CH2CdH=CdH2 : 9.30E-18 0. 0. ; Atkinson 2003 CH3CH2CH(CH2CH3)Cd(CH2CH3)=CdHCH3 : 4.00E-18 0. 0. ; Atkinson 2003 CdH2=CdHCdH=CdH2 : 1.34E-14 0. 2283. ; Atkinson 2003 CH3CdH=CdHCdH=CdH2 : 2.10E-15 0. 1158. ; Atkinson 2003 *CdH2=Cd(CH3)CdH=CdH2 : 1.03E-14 0. 1995. ; Atkinson 2003 *CH3CdH=CdHCdH=CdHCH3 : 3.40E-16 0. 0. ; Atkinson 2003 (mean value EE and EZ) CdH2=Cd(CH3)CH2CdH=CdH2 : 1.30E-17 0. 0. ; Atkinson 2003 CdH2=Cd(CH3)Cd(CH3)=CdH2 : 6.90E-15 0. 1668. ; Atkinson 2003 CdH2=Cd(CH3)CdH=Cd(CH3)CH3 : 8.00E-17 0. 0. ; Atkinson 2003 CdH2=Cd(CH3)CH2CH2Cd(CH3)=CdH2 : 1.40E-17 0. 0. ; Atkinson 2003 CH3Cd(CH3)=CdHCdH=Cd(CH3)CH3 : 3.06E-15 0. 0. ; Lewin et al 2001 CdH2=CdHCdH=CdHCH(CH3)CH3 : 2.39E-17 0. 0. ; Lewin et al 2001 CdH2=CdHCdH=CdHC(CH3)(CH3)CH3 : 2.53E-17 0. 0. ; Lewin et al 2001 CH3Cd(CH3)=CdHCH2CH2Cd(CdH=CdH2)=CdH2 : 4.70E-16 0. 0. ; Atkinson 2003 myrcene CH3Cd(CH3)=CdHCH2CdH=Cd(CH3)CdH=CdH2 : 5.40E-16 0. 0. ; Atkinson 2003 ocimene *C1H2CH2CdH=CdHC1H2 : 1.80E-15 0. 350. ; Atkinson 2003 *CH3Cd1=CdHCH2CH2C1H2 : 6.70E-19 0. 0. ; Atkinson 2003 *C1H2CH2CH2CdH=CdHC1H2 : 2.87E-15 0. 1063. ; Atkinson 2003 *C1H2CdH=CdHCdH=CdHC1H2 : 1.20E-15 0. 0. ; Atkinson 2003 *C1H2CdH=CdHCH2CdH=Cd1H : 4.60E-17 0. 0. ; Atkinson 2003 *C1H2CH2CH2CH2CdH=CdHC1H2 : 1.30E-15 0. 494. ; Atkinson 2003 *C1H2CH2CH2CH2CdH=Cd1CH3 : 5.25E-15 0. 1040. ; Atkinson 2003 *CH3C1HCH2CH2CdH=CdHC1H2 : 2.16E-15 0. 952. ; Atkinson 2003 *CH3Cd1=Cd(CH3)CH2CH2CH2C1H2 : 2.07E-16 0. 0. ; Atkinson 2003 *CdH2=CdHC1HCH2CH2CH2CH2C1H2 : 0.75E-17 0. 0. ; Atkinson 2003 *C1H2CH2CH2CH2CH2CdH=CdHC1H2 : 7.80E-16 0. 217. ; Atkinson 2003 C12HCH2CH(C1(CH3)CH3)CH2CdH=Cd2CH3 : 5.0E-16 0. 530 ; Atkinson 2003 alpha pinene CH3C1(CH3)CH(CH2C12H)CH2CH2Cd2=CdH2 : 1.2E-15 0. 1300 ; Atkinson 2003 beta pinene *CH3Cd1=CdHCH2CH(C2(CH3)CH3)C2HC1H2 : 3.70E-17 0. 0. ; Atkinson 2003 carene *CH3Cd1=CdHCH2CH(Cd(CH3)=CdH2)CH2C1H2 : 2.95E-15 0. 783. ; Atkinson 2003 limonene *CH3Cd1=CdHCH2CH(CH(CH3)CH3)CdH=Cd1H : 3.00E-15 0. 0. ; Atkinson 2003 alpha phellandrene *CdH2=Cd1CH2CH2CH(CH(CH3)CH3)CdH=Cd1H : 4.70E-17 0. 0. ; Atkinson 2003 beta phellandrene *CdH2=Cd(C1HC2H2)CH2CH2C12CH(CH3)CH3 : 8.30E-17 0. 0. ; Atkinson 2003 sabinene *CH3Cd1=CdHCdH=Cd(CH(CH3)CH3)CH2C1H2 : 2.10E-14 0. 0. ; Atkinson 2003 alpha terpinene *CH3Cd1=CdHCH2Cd(CH(CH3)CH3)=CdHC1H2 : 1.40E-16 0. 0. ; Atkinson 2003 gamma terpinene * * * aromatics * -------------- * * c1HcHcHcHc2CdH=CdHCH2c12 : 1.70E-16 0. 0. ; Atkinson 2003 * c1HcHcHcHcHc1CdH=CdH2 : 1.70E-17 0. 0. ; Atkinson 2003 * * * conjugated unsaturated carbonyl ( >C=C-CO-) * ------------------------------- * * CdH2=CdHCHO : 1.36E-15 0. 2519. ; Atkinson 94 CdH2=Cd(CH3)CHO : 1.40E-15 0. 2100. ; Atkinson 2003 CdH2=CdHCOCH3 : 8.50E-16 0. 1520. ; Atkinson 2003 CH3CdH=CdHCHO : 1.74E-18 0. 0. ; Grosjean 98 CdH2=CdHCO(CH2CH3) : 6.04E-18 0. 0. ; Grosjean 93 CdH2=Cd(CH2CH3)CHO : 1.07E-18 0. 0. ; Grosjean 93 CH3CdH=CdHCO(CH3) : 3.50E-17 0. 0. ; Greene 94 CH3CH2CH2CdH=CdHCHO : 2.00E-18 0. 0. ; Atkinson 95 CHOCdH=CdHCHO : 1.60E-18 0. 0. ; Liu 99 CHOCdH=CdHCOCH3 : 4.80E-18 0. 0. ; Liu 99 CH3COCdH=CdHCOCH3 : 3.60E-18 0. 0. ; Liu 99 CHOCdH=CdHCdH=CdHCHO : 1.00E-19 0. 0. ; Klotz 95 CHOCd(CH3)=CdHCdH=CdHCHO : 2.00E-19 0. 0. ; Klotz 95 * * ketene ( >C=CO) * ------------------------------- * CdH2=CdO : 1.00E-21 0. 0. ; Hatakeyama 85 CH3CdH=CdO : 2.80E-19 0. 0. ; Atkinson 81 CH3CH2CdH=CdO : 1.00E-21 0. 0. ; Hatakeyama 85 (upper limit = 1E-18) CH3Cd(CH3)=CdO : 1.00E-21 0. 0. ; Hatakeyama 85 (upper limit = 4E-17) * * Ludo,2010: vinyl ether, dihydrofuran * ------------------------------------- * CH3-O-CdH=CdH2 : 1.77E-16 0. 0. ; Mellouki 2004 CH3CH2-O-CdH=CdH2 : 2.00E-16 0. 0. ; Thiault 2002 CH3CH2CH2-O-CdH=CdH2 : 2.34E-16 0. 0. ; Zhou 2006 CH3CH2CH2CH2-O-CdH=CdH2 : 2.59E-16 0. 0. ; Zhou 2006 CH3CH(CH3)CH2-O-CdH=CdH2 : 3.10E-16 0. 0. ; Mellouki 2004 CH3C(CH3)(CH3)-O-CdH=CdH2 : 4.90E-16 0. 0. ; Mellouki 2004 C1H2CdH=Cd(CH3)-O-C1H2 : 3.49E-15 0. 0. ; Martin 2002 * END ================================================================= Atkinson 1981 : Aschmann S.M., Winer A.M., Pitts J.N.Jr. Rate constants for the gas-phase reactions of O3 with a series of carbonyls at 296K, Int. J. Chem. Kinet., 13. Atkinson 1989 : Kinetics and mechanisms of the gas phase reactions of the OH radical with organic compounds J. Phys. Chem. Ref. Data, monograph 1, 1989 Atkinson 1994 : Gas phase tropospheric chemistry of organic compounds J. Phys. Chem. Ref. Data,monograph 2, 1994 Atkinson 1995 : Aschmann S.M., Corchnoy S.B., Shu Y. Rate constants for the gas-phase reactions of cis-3-hexen-1-ol, cis-3-hexenylacetate, trans-2-hexenal and linalool with OH and NO3 radicals and O3 at 296 K, and OH radical formation Yields from the O3 reactions. Int.J.Chem.Kin. 27, 941-955 (1995). Atkinson 1997a : Gas phase tropospheric chemistry of VOC : 1. Alkanes and alkenes, J. Phys. Chem. Ref. Data, 2, 1997 p.254 Atkinson 1997b : Evaluated kinetic, photochemical and heterogeneous data for atmospheric chemistry:Sup. V, J. Phys. Chem. Ref. Data, 26, 521, 1997 Andresen 2000 : Andresen et al., Study of OH and NO3 reactions with aldehydes, Eurotrac symposium 2000. 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) Greene 1994 : Rate conbstants for the gas phase reactions of O3 with a series of cycloalkenes and unsatured ketones at 296 K. Int.J.Chem.Kin. 26, 37-44 (1994). Grosjean 1993 : Atmospheric chemistry of isoprene and its Carbonyl products. Environ.Sci.Technol. 27, 830. Grosjean 1998 : Rate constant for the Gas-Phase reaction of Ozone with Unsatured Oxygenates. Int.J.Chem.Kin. 30, 21-29. Hatakeyama 1985: Honda, S., & Akimoto, H., Reactions of ketene, methylketene, ethylketene, and dimethylketene with ozone in air, Bull. Chem. Soc. Jpn., 58. 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). Kolloff 1998 : Neeb P., Koch S.,Moortgat G.K. Rate constants for the reactions of MVK, methacrolein, methacrylic acid and acrylic acid with ozone. Eurotrac proceedings 1998. Le Calve 1998 : Le Calve S., D. Hitier, G. Le Bras, and A. Mellouki Kinetic studies of OH reactions with a series of ketones J. Phys. Chem., 102, 4579-4584, 1998 Liu 1999 : Atmospheric Photochemical Degradation of 1.4-Unsatured Dicarbonyls. Environmental science and technology 33, 4212 (1999). 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. Mellouki 2004 : Quoted in Pfrang C., King M.D., Braeckevelt M., Canosa-Mas C.E., Wayne, R.P., Atmos. Environ., 2008, 42(13), p.3018-3034 Thiault 2002 : Thiault, G., et al., OH and O-3-initiated oxidation of ethyl vinyl ether. Physical Chemistry Chemical Physics, 2002. 4(4): p. 613-619. Tyndall 1995 : Tyndall G.S. T.A. Staffelbach, J.J Orlando and J.G. Calvert Int. J. Chem. Kinet., 1009, 1995 Rudich 1995 : Rudich Y., Talukdar R., Burkholder J.B., Ravishankara A. R. Reaction of methyl butenol with hydroxyl radical : mechanism and atmospheric implication J. Phys. Chem., 99, 12188-12195 Zhou 2006 : Zhou, S.M., et al., Kinetic study of the gas-phase reactions of OH and NO3 radicals and O-3 with selected vinyl ethers. Journal of Physical Chemistry A, 2006. 110(23): p. 7386-7392. *CdH2=CdHCHO : 1.99E-11 0. 0. ; Atkinson 1994 *CdH2=Cd(CH3)CHO : 1.86E-11 0. -175. ; Atkinson 1994 *CH3CdH=CdHCHO : 3.60E-11 0. 0. ; Atkinson 1994 *CdH2=CdHCOCH3 : 4.13E-12 0. -452. ; Atkinson 1994 *CdH2=CdHC(CH3)(OH)CH3 : 8.21E-12 0. -610. ; Rudich 1995