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CAS Number: 5396-64-5
SMILES : c(cc(c1)C=CC(=O)OC)c(OC)c1OC
CHEM : 2-PROPENOIC ACID, 3-(3,4-DIMETHOXYPHENYL)-, METHYL ESTER
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000482 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0642 (Modified Grain method)
Subcooled liquid VP: 0.00143 mm Hg (25 deg C, Mod-Grain method)
: 0.191 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 653.4
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 176.71 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-008 atm-m3/mole (1.47E-003 Pa-m3/mole)
Group Method: 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.157E-007 atm-m3/mole (2.186E-002 Pa-m3/mole)
VP: 0.000482 mm Hg (source: MPBPVP)
WS: 653 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -6.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0797
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7320 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9103 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8234
Biowin6 (MITI Non-Linear Model): 0.8425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6919
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.191 Pa (0.00143 mm Hg)
Log Koa (Koawin est ): 8.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-005
Octanol/air (Koa) model: 4.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000568
Mackay model : 0.00126
Octanol/air (Koa) model: 0.0033
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.1048 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 41.7648 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.282 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.073 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000913 (Junge-Pankow, Mackay avg)
0.0033 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.61 L/kg (MCI method)
Log Koc: 1.962 (MCI method)
Koc : 119.6 L/kg (Kow method)
Log Koc: 2.078 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec
Kb Half-Life at pH 8: 1.831 years
Kb Half-Life at pH 7: 18.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.988 (BCF = 9.726 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0866 days (HL = 0.08193 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.879 (BCF = 7.56)
Log BAF Arnot-Gobas method (upper trophic) = 0.879 (BAF = 7.56)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 5.35E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1633 hours (68.04 days)
Half-Life from Model Lake : 1.794E+004 hours (747.5 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.258 5.25 1000
Water 24.9 900 1000
Soil 74.7 1.8e+003 1000
Sediment 0.157 8.1e+003 0
Persistence Time: 913 hr