********************************************************************* ;
* A citation to the MCM website and the relevant mechanism          * ;
* construction protocols should be given in any publication using   * ;
* information obtained from this source, using the following or     * ;
* comparable wording:                                               * ;
* The chemical mechanistic information was taken from the Master    * ;
* Chemical Mechanism, MCM v3.3.1 (ref), via website:                  * ;
* http://mcm.leeds.ac.uk/MCM.                                       * ;
* The reference should be: (Jenkin et al., Atmos. Environ., 31, 81, * ;
* 1997; Saunders et al., Atmos. Chem. Phys., 3, 161, 2003), for     * ;
* non aromatic schemes; (Jenkin et al., Atmos. Chem. Phys., 3,  * ;
* 181, 2003; Bloss et al., Atmos. Chem. Phys., 5, 641, 2005), for   * ;
* aromatic schemes; (Jenkin et al., Atmos. Chem. Phys.,  12, * ;
* 5275, 2012), for the beta-caryophyllene scheme and (Jenkin et al., ;
* Atmos. Chem. Phys., 15, 11433, 2015), for the isoprene scheme.  * ;
********************************************************************* ;
* MCMv3.3.1 Subset generated for the following species:   ;
* APINENE ;
*;
* Variable definitions.  All species are listed here.;
*;
VARIABLE
 C7PAN3 C4PAN6 HCOCO NC72O HCC7CO CH3NO3 H1CO23CHO C106NO3 NC101O2
CH3OH BIACETO2 CO235C6OOH C109O APINBOH C722OOH O3 APINBOO PAN
CH3COCH2O H3C2C4CO3H HCOCH2CO3 C89PAN C721CO3H APINBCO APINAO2 C106O
C4CODIAL HCOCO3H C98O C716OH C721OOH C235C6CO3H NC101O C96O C614O
C813O2 HSO3 NC71O HCOCH2O2 APINCO CO23C4CHO PINALNO3 CH3O C614O2
C108NO3 C811O C920CO3 C9PAN2 APINOOB APINOOA C108OOH C413COOOH C716O
C44OOH NAPINBOOH HO12CO3C4 APINBO2 C614CO C514NO3 CHOC3COPAN C621O
OH C5PAN9 BIACETOH HONO APINBNO3 NC102OOH C717O2 C312COCO3H C89O
GLYOX C717OOH APINENE HYPERACET CH3O2 C810O2 APINAOOH HCHO C721CO3
C86OOH C96NO3 C920CO3H HOPINONIC BIACETOOH PINALOOH CO23C3CHO
APINANO3 APINBOOH C514OOH C516O2 C920O2 HCOCO3 H3C25C6O2 C108O
C312COCO3 HCOCH2CHO HCOCH2CO2H C109OOH NO3 N2O5 H2O2 C516OOH C721CHO
C614NO3 C920PAN C811PAN C89CO3H C922O C810OOH PINIC CO2H3CO3H
H1C23C4OOH NAPINAO2 HCOCO2H C719OOH NC61CO3 HOCH2CO3 CO235C5CHO
CHOC3COCO3 NC6PAN1 C10PAN2 O C810NO3 H3C2C4CO3 C719NO3 C812O2
HCOCH2CO3H APINAO BIACETO C89OOH PINALO C89CO2 C89CO3 NC101OOH
C96CO3 C922O2 C44O2 H2 C921OOH C98O2 H1C23C4CHO NC71CO CO235C6CO3
C108OH CO2H3CO3 C717NO3 C107O CH3OOH HCOCH2O C85CO3H APINCNO3 C97O
C106OOH HOCH2CHO PINAL NC61CO3H HMVKAO2 C813OH APINCOOH C86O2
C922OOH CHOCOCH2O2 C511O2 C811OH C614OH C813OOH O1D H3C25C5CHO
C107OH ALCOCH2OOH HO2NO2 C109O2 C719O2 C97OH NC71O2 HOCH2CO2H NO
C89NO3 NA C921O2 NAPINAO C98NO3 C614OOH C98OOH PHAN C720O CHOC3COO
C514OH C813O CO23C4CO3H C720OH CH3COCH3 C811OOH CH3CO2H NC102O2
C89CO2H CO23C4CO3 CO C33CO NC102O C717O CHOC3COO2 NC72OOH CO2H3CHO
C514O2 C720O2 H3C25C6OOH NC72O2 C621OOH MGLYOX C812OH C97O2 C109OH
C719OH HMVKAO NC101CO C722O NAPINAOOH C516O C107O2 HOCH2CO3H C96OOH
C722O2 C717OH C811O2 C721O2 PERPINONIC CO13C4CHO C812O C312COPAN
CHOC3COOOH C85O SA C811NO3 H1C23C4O C85O2 APINBO APINCOH H3C2C4PAN
C810O NORPINAL PINONIC CO235C6O C921O C106OH NC71OOH CO13C3CO2H
H3C2C4CO2H PINALOH H3C25C6PAN CHOCOCH2O H3C25C6O HCOCH2OOH C85CO3
HMVKANO3 C811CO3 C89O2 C621O2 C85OOH HMVKAOOH C98OH C108O2 C716O2
C811CO3H HC23C4CO3H H1C23C4O2 C720OOH C720NO3 HO2 NO2 C109CO C96OH
H3C25CCO2H H3C25C6OH H3C25C6CO3 C96O2 NAPINBO2 C719O H1C23C4CO3
C107OOH CO235C6CHO C920O C3PAN2 C920OOH C44O C812OOH ACETOL SO3 SO2
C721PAN CH3CO3 C86O C89OH C813NO3 HNO3 PINALO2 C514O CO235C6O2
H3C25CCO3H C511O CH3O2NO2 C716OOH C106O2 C97OOH NAPINBO H1C23C4PAN
C721O C810OH APINCO2 CH3COCH2O2 C511OOH CH3CO3H NORPINIC ;
****************************************************** ;
*;
* Generic Rate Coefficients ;
*;
KRO2NO = 2.7D-12*EXP(360/TEMP) ;
KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ;
KAPHO2 = 5.2D-13*EXP(980/TEMP) ;
KAPNO = 7.5D-12*EXP(290/TEMP) ;
KRO2NO3 = 2.3D-12 ;
KNO3AL = 1.4D-12*EXP(-1860/TEMP) ;
KDEC = 1.00D+06 ;
KROPRIM = 2.50D-14*EXP(-300/TEMP) ;
KROSEC = 2.50D-14*EXP(-300/TEMP) ;
KCH3O2 = 1.03D-13*EXP(365/TEMP) ;
K298CH3O2 = 3.5D-13 ;
K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ;
*;
* Complex reactions ;
*;
KD0 = 1.10D-05*M*EXP(-10100/TEMP) ;
KDI = 1.90D17*EXP(-14100/TEMP) ;
KRD = KD0/KDI ;
FCD = 0.30 ;
NCD = 0.75-1.27*(LOG10(FCD)) ;
FD = 10@(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ;
KBPAN = (KD0*KDI)*FD/(KD0+KDI) ;
KC0 = 3.28D-28*M*(TEMP/300)@-6.87 ;
KCI = 1.125D-11*(TEMP/300)@-1.105 ;
KRC = KC0/KCI ;
FCC = 0.30 ;
NC = 0.75-1.27*(LOG10(FCC)) ;
FC = 10@(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ;
KFPAN = (KC0*KCI)*FC/(KC0+KCI) ;
K10 = 1.0D-31*M*(TEMP/300)@-1.6 ;
K1I = 5.0D-11*(TEMP/300)@-0.3 ;
KR1 = K10/K1I ;
FC1 = 0.85 ;
NC1 = 0.75-1.27*(LOG10(FC1)) ;
F1 = 10@(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ;
KMT01 = (K10*K1I)*F1/(K10+K1I) ;
K20 = 1.3D-31*M*(TEMP/300)@-1.5 ;
K2I = 2.3D-11*(TEMP/300)@0.24 ;
KR2 = K20/K2I ;
FC2 = 0.6 ;
NC2 = 0.75-1.27*(LOG10(FC2)) ;
F2 = 10@(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ;
KMT02 = (K20*K2I)*F2/(K20+K2I) ;
K30 = 3.6D-30*M*(TEMP/300)@-4.1 ;
K3I = 1.9D-12*(TEMP/300)@0.2 ;
KR3 = K30/K3I ;
FC3 = 0.35 ;
NC3 = 0.75-1.27*(LOG10(FC3)) ;
F3 = 10@(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ;
KMT03 = (K30*K3I)*F3/(K30+K3I) ;
K40 = 1.3D-3*M*(TEMP/300)@-3.5*EXP(-11000/TEMP) ;
K4I = 9.7D+14*(TEMP/300)@0.1*EXP(-11080/TEMP) ;
KR4 = K40/K4I ;
FC4 = 0.35 ;
NC4 = 0.75-1.27*(LOG10(FC4)) ;
F4 = 10@(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ;
KMT04 = (K40*K4I)*F4/(K40+K4I) ;
KMT05 = 1.44D-13*(1+(M/4.2D+19)) ;
KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ;
K70 = 7.4D-31*M*(TEMP/300)@-2.4 ;
K7I = 3.3D-11*(TEMP/300)@-0.3 ;
KR7 = K70/K7I ;
FC7 = 0.81 ;
NC7 = 0.75-1.27*(LOG10(FC7)) ;
F7 = 10@(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ;
KMT07 = (K70*K7I)*F7/(K70+K7I) ;
K80 = 3.2D-30*M*(TEMP/300)@-4.5 ;
K8I = 3.0D-11 ;
KR8 = K80/K8I ;
FC8 = 0.41 ;
NC8 = 0.75-1.27*(LOG10(FC8)) ;
F8 = 10@(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ;
KMT08 = (K80*K8I)*F8/(K80+K8I) ;
K90 = 1.4D-31*M*(TEMP/300)@-3.1 ;
K9I = 4.0D-12 ;
KR9 = K90/K9I ;
FC9 = 0.4 ;
NC9 = 0.75-1.27*(LOG10(FC9)) ;
F9 = 10@(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ;
KMT09 = (K90*K9I)*F9/(K90+K9I) ;
K100 = 4.10D-05*M*EXP(-10650/TEMP) ;
K10I = 6.0D+15*EXP(-11170/TEMP) ;
KR10 = K100/K10I ;
FC10 = 0.4 ;
NC10 = 0.75-1.27*(LOG10(FC10)) ;
F10 = 10@(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ;
KMT10 = (K100*K10I)*F10/(K100+K10I) ;
K1 = 2.40D-14*EXP(460/TEMP) ;
K3 = 6.50D-34*EXP(1335/TEMP) ;
K4 = 2.70D-17*EXP(2199/TEMP) ;
K2 = (K3*M)/(1+(K3*M/K4)) ;
KMT11 = K1 + K2 ;
K120 = 2.5D-31*M*(TEMP/300)@-2.6 ;
K12I = 2.0D-12 ;
KR12 = K120/K12I ;
FC12 = 0.53 ;
NC12 = 0.75-1.27*(LOG10(FC12)) ;
F12 = 10@(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ;
KMT12 = (K120*K12I*F12)/(K120+K12I) ;
K130 = 2.5D-30*M*(TEMP/300)@-5.5 ;
K13I = 1.8D-11 ;
KR13 = K130/K13I ;
FC13 = 0.36 ;
NC13 = 0.75-1.27*(LOG10(FC13)) ;
F13 = 10@(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ;
KMT13 = (K130*K13I)*F13/(K130+K13I) ;
K140 = 9.0D-5*EXP(-9690/TEMP)*M ;
K14I = 1.1D+16*EXP(-10560/TEMP) ;
KR14 = K140/K14I ;
FC14 = 0.36 ;
NC14 = 0.75-1.27*(LOG10(FC14)) ;
F14 = 10@(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ;
KMT14 = (K140*K14I)*F14/(K140+K14I) ;
K150 = 8.6D-29*M*(TEMP/300)@-3.1 ;
K15I = 9.0D-12*(TEMP/300)@-0.85 ;
KR15 = K150/K15I ;
FC15 = 0.48 ;
NC15 = 0.75-1.27*(LOG10(FC15)) ;
F15 = 10@(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ;
KMT15 = (K150*K15I)*F15/(K150+K15I) ;
K160 = 8D-27*M*(TEMP/300)@-3.5 ;
K16I = 3.0D-11*(TEMP/300)@-1 ;
KR16 = K160/K16I ;
FC16 = 0.5 ;
NC16 = 0.75-1.27*(LOG10(FC16)) ;
F16 = 10@(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ;
KMT16 = (K160*K16I)*F16/(K160+K16I) ;
K170 = 5.0D-30*M*(TEMP/300)@-1.5 ;
K17I = 1.0D-12 ;
KR17 = K170/K17I ;
FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ;
NC17 = 0.75-1.27*(LOG10(FC17)) ;
F17 = 10@(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ;
KMT17 = (K170*K17I*F17)/(K170+K17I) ;
KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ;
KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ;
KPPNI = 8.3D+16*EXP(-13940/TEMP) ;
KRPPN = KPPN0/KPPNI ;
FCPPN = 0.36 ;
NCPPN = 0.75-1.27*(LOG10(FCPPN)) ;
FPPN = 10@(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ;
KBPPN = (KPPN0*KPPNI)*FCPPN/(KPPN0+KPPNI) ;
****************************************************** ;
*;
* Peroxy radicals. ;
*;
* WARNING: The following species do not have SMILES strings in the database. ;
*          If any of these are peroxy radicals the RO2 sum will be wrong!!! ;
****************************************************** ;
*  ;
RO2 = NAPINAO2 + NAPINBO2 + APINAO2 + APINBO2 + APINCO2 + C107O2 +
      C109O2 + C96O2 + NC101O2 + C96CO3 + C720O2 + PINALO2 + C108O2 +
      C89CO3 + C920CO3 + C920O2 + C97O2 + C85CO3 + C85O2 + CH3COCH2O2 +
      CH3CO3 + CH3O2 + C719O2 + NC102O2 + C106O2 + C717O2 + C811CO3 +
      C89O2 + C921O2 + C98O2 + C86O2 + CO235C6CO3 + CHOC3COCO3 + NC71O2
      + C811O2 + CHOC3COO2 + H3C25C6CO3 + H3C25C6O2 + CO235C6O2 +
      C716O2 + C810O2 + C922O2 + C614O2 + C511O2 + C812O2 + C721CO3 +
      C721O2 + HCOCH2CO3 + BIACETO2 + HOCH2CO3 + H3C2C4CO3 + HMVKAO2 +
      CO23C4CO3 + C312COCO3 + CHOCOCH2O2 + NC72O2 + C514O2 + HCOCH2O2 +
      C621O2 + C813O2 + C722O2 + CO2H3CO3 + NC61CO3 + HCOCO3 + C516O2 +
      C44O2 + H1C23C4CO3 + H1C23C4O2 ;
*;
* Reaction definitions. ;
% 6.3D-16*EXP(-580/TEMP)*0.57 : O3 = O3 ;
% 6.3D-16*EXP(-580/TEMP)*0.37 : APINENE = APINENE ;
