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CAS Number: 3843-74-1
SMILES : c1c(O)c(O)ccc1C=CC(=O)OC
CHEM : 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.54E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000606 (Modified Grain method)
Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00459 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.142e+004
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1454e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.48E-014 atm-m3/mole (4.54E-009 Pa-m3/mole)
Group Method: 1.23E-014 atm-m3/mole (1.24E-009 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: 1.016E-010 atm-m3/mole (1.029E-005 Pa-m3/mole)
VP: 4.54E-006 mm Hg (source: MPBPVP)
WS: 1.14E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -11.737 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.137
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0609
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0230 (weeks )
Biowin4 (Primary Survey Model) : 3.8759 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6441
Biowin6 (MITI Non-Linear Model): 0.6856
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6565
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00459 Pa (3.44E-005 mm Hg)
Log Koa (Koawin est ): 13.137
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000654
Octanol/air (Koa) model: 3.37
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0231
Mackay model : 0.0497
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.8081 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 44.4681 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.886 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]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0364 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 368.1 L/kg (MCI method)
Log Koc: 2.566 (MCI method)
Koc : 92.81 L/kg (Kow method)
Log Koc: 1.968 (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 = 0.588 (BCF = 3.877 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4976 days (HL = 0.00318 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.139 (BCF = 1.377)
Log BAF Arnot-Gobas method (upper trophic) = 0.139 (BAF = 1.377)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 1.23E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.633E+010 hours (2.764E+009 days)
Half-Life from Model Lake : 7.236E+011 hours (3.015E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.23e-007 4.97 1000
Water 17 360 1000
Soil 82.8 720 1000
Sediment 0.26 3.24e+003 0
Persistence Time: 773 hr