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CAS Number: 53282-26-1
SMILES : O=C(OCC)C=Cc1ccco1
CHEM : ethyl (Z)-3-furan-2-ylprop-2-enoate
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0943 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 818.1
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1893.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.48E-006 atm-m3/mole (5.56E-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: 2.520E-005 atm-m3/mole (2.554E+000 Pa-m3/mole)
VP: 0.0943 mm Hg (source: MPBPVP)
WS: 818 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -3.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.870
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8426
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 3.8369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6484
Biowin6 (MITI Non-Linear Model): 0.7390
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5210
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): 11.8 Pa (0.0885 mm Hg)
Log Koa (Koawin est ): 5.870
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-007
Octanol/air (Koa) model: 1.82E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.18E-006
Mackay model : 2.03E-005
Octanol/air (Koa) model: 1.46E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.4780 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 62.1380 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.158 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.066 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):
1.48E-005 (Junge-Pankow, Mackay avg)
1.46E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 122.3 L/kg (Kow method)
Log Koc: 2.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.130 (BCF = 13.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1331 days (HL = 0.07361 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.008 (BCF = 10.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.19)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 5.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 139 hours (5.793 days)
Half-Life from Model Lake : 1625 hours (67.71 days)
Removal In Wastewater Treatment:
Total removal: 2.81 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.40 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.388 3.7 1000
Water 26.2 360 1000
Soil 73.2 720 1000
Sediment 0.267 3.24e+003 0
Persistence Time: 447 hr