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CAS Number: 2309-07-1
SMILES : Oc(ccc1C=CC(=O)OC)c(c1)OC
CHEM : 2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, METHYL ESTER
MOL FOR: C11 H12 O4
MOL WT : 208.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00551 (Modified Grain method)
Subcooled liquid VP: 0.000215 mm Hg (25 deg C, Mod-Grain method)
: 0.0287 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1398
log Kow used: 1.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10001 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-011 atm-m3/mole (2.58E-006 Pa-m3/mole)
Group Method: 8.10E-011 atm-m3/mole (8.21E-006 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: 8.094E-009 atm-m3/mole (8.201E-004 Pa-m3/mole)
VP: 4.13E-005 mm Hg (source: MPBPVP)
WS: 1.4E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (KowWin est)
Log Kaw used: -8.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0703
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8775 (weeks )
Biowin4 (Primary Survey Model) : 3.8931 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7337
Biowin6 (MITI Non-Linear Model): 0.7735
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6742
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): 0.0287 Pa (0.000215 mm Hg)
Log Koa (Koawin est ): 10.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000105
Octanol/air (Koa) model: 0.0118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00377
Mackay model : 0.0083
Octanol/air (Koa) model: 0.486
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.0304 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 50.6904 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.532 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):
0.00603 (Junge-Pankow, Mackay avg)
0.486 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.6 L/kg (MCI method)
Log Koc: 2.264 (MCI method)
Koc : 105.3 L/kg (Kow method)
Log Koc: 2.023 (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 v3.00):
Log BCF from regression-based method = 0.790 (BCF = 6.163 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7913 days (HL = 0.01617 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.400 (BCF = 2.512)
Log BAF Arnot-Gobas method (upper trophic) = 0.400 (BAF = 2.512)
log Kow used: 1.70 (estimated)
Volatilization from Water:
Henry LC: 8.1E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.043E+007 hours (4.346E+005 days)
Half-Life from Model Lake : 1.138E+008 hours (4.741E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 0.00145 4.44 1000
Water 18 360 1000
Soil 81.9 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 760 hr