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CAS Num: 000623-18-7
SMILES : O=C(C=Cc1ccco1)OC
CHEM : 2-Propenoic acid, 3-(2-furanyl)-, methyl ester
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.251 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2489
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5970.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.13E-006 atm-m3/mole (4.19E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.019E-005 atm-m3/mole (2.046E+000 Pa-m3/mole)
VP: 0.251 mm Hg (source: MPBPVP)
WS: 2.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -3.773 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8493
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0031 (weeks )
Biowin4 (Primary Survey Model) : 3.8572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6407
Biowin6 (MITI Non-Linear Model): 0.7342
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4950
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): 30.7 Pa (0.23 mm Hg)
Log Koa (Koawin est ): 5.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-008
Octanol/air (Koa) model: 7.82E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-006
Mackay model : 7.83E-006
Octanol/air (Koa) model: 6.25E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.0339 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 60.6939 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.212 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.115 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):
5.68E-006 (Junge-Pankow, Mackay avg)
6.25E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 65.53 L/kg (Kow method)
Log Koc: 1.816 (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 = 0.806 (BCF = 6.401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2722 days (HL = 0.05343 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.625 (BCF = 4.213)
Log BAF Arnot-Gobas method (upper trophic) = 0.625 (BAF = 4.213)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 4.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 176.1 hours (7.338 days)
Half-Life from Model Lake : 2025 hours (84.37 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.405 3.78 1000
Water 27.6 360 1000
Soil 71.8 720 1000
Sediment 0.182 3.24e+003 0
Persistence Time: 438 hr