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CAS Num: 010031-90-0
SMILES : O=C(OCC)CCc(occ1)c1
CHEM : 2-Furanpropanoic acid, ethyl ester
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 220.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.127 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 524.5
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 866.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-005 atm-m3/mole (2.52E+000 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: 5.359E-005 atm-m3/mole (5.430E+000 Pa-m3/mole)
VP: 0.127 mm Hg (source: MPBPVP)
WS: 525 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -2.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8963
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8928 (weeks )
Biowin4 (Primary Survey Model) : 3.7655 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6237
Biowin6 (MITI Non-Linear Model): 0.7739
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5723
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): 15.7 Pa (0.118 mm Hg)
Log Koa (Koawin est ): 5.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-007
Octanol/air (Koa) model: 6.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-006
Mackay model : 1.53E-005
Octanol/air (Koa) model: 5.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.8030 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.236 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.11E-005 (Junge-Pankow, Mackay avg)
5.19E-006 (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 : 159.8 L/kg (Kow method)
Log Koc: 2.204 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec
Kb Half-Life at pH 8: 99.743 days
Kb Half-Life at pH 7: 2.731 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.272 (BCF = 18.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4041 days (HL = 0.03944 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.979 (BCF = 9.539)
Log BAF Arnot-Gobas method (upper trophic) = 0.979 (BAF = 9.539)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 2.49E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.82 hours (1.326 days)
Half-Life from Model Lake : 455.8 hours (18.99 days)
Removal In Wastewater Treatment:
Total removal: 4.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.78 percent
Total to Air: 1.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.291 2.47 1000
Water 25.4 360 1000
Soil 74.1 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 435 hr