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CAS Number: 72987-57-6
SMILES : O=C(OC(C)C)C=Cc(occ1)c1
CHEM : 2-Propenoic acid, 3-(2-furanyl)-, 1-methylethyl ester
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0643 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.58 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 308.5
log Kow used: 2.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 999.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.28E-006 atm-m3/mole (7.38E-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: 4.942E-005 atm-m3/mole (5.008E+000 Pa-m3/mole)
VP: 0.0643 mm Hg (source: MPBPVP)
WS: 309 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (KowWin est)
Log Kaw used: -3.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.166
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8359
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9412 (weeks )
Biowin4 (Primary Survey Model) : 3.8167 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5069
Biowin6 (MITI Non-Linear Model): 0.5315
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2496
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): 8.13 Pa (0.061 mm Hg)
Log Koa (Koawin est ): 6.166
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-007
Octanol/air (Koa) model: 3.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-005
Mackay model : 2.95E-005
Octanol/air (Koa) model: 2.88E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.2549 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 63.9149 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.008 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):
2.14E-005 (Junge-Pankow, Mackay avg)
2.88E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 335.2 L/kg (MCI method)
Log Koc: 2.525 (MCI method)
Koc : 208.8 L/kg (Kow method)
Log Koc: 2.320 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec
Kb Half-Life at pH 8: 2.579 years
Kb Half-Life at pH 7: 25.792 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.406 (BCF = 25.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0110 days (HL = 0.0975 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.310 (BCF = 20.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.310 (BAF = 20.43)
log Kow used: 2.64 (estimated)
Volatilization from Water:
Henry LC: 7.28E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 109.3 hours (4.556 days)
Half-Life from Model Lake : 1305 hours (54.39 days)
Removal In Wastewater Treatment:
Total removal: 3.95 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.45 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.377 3.61 1000
Water 25.4 360 1000
Soil 73.8 720 1000
Sediment 0.362 3.24e+003 0
Persistence Time: 451 hr