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CAS Num: 000614-99-3
SMILES : O=C(OCC)c(occ1)c1
CHEM : 2-Furancarboxylic acid, ethyl ester
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ 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) = 1.44
Log Kow (Exper. database match) = 1.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 180.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.318 (Modified Grain method)
VP (Pa, 25 deg C) : 42.3 (Modified Grain method)
MP (exp database): 34.5 deg C
BP (exp database): 196.8 deg C
VP (exp database): 4.05E-01 mm Hg (5.40E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.503 mm Hg (25 deg C, exp database VP )
: 67 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4210
log Kow used: 1.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11410 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-005 atm-m3/mole (4.66E+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: 1.393E-005 atm-m3/mole (1.411E+000 Pa-m3/mole)
VP: 0.318 mm Hg (source: MPBPVP)
WS: 4.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (exp database)
Log Kaw used: -2.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.246
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8550
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0297 (weeks )
Biowin4 (Primary Survey Model) : 3.8745 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7134
Biowin6 (MITI Non-Linear Model): 0.8501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6681
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): 67.1 Pa (0.503 mm Hg)
Log Koa (Koawin est ): 4.246
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.47E-008
Octanol/air (Koa) model: 4.33E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.62E-006
Mackay model : 3.58E-006
Octanol/air (Koa) model: 3.46E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.7540 E-12 cm3/molecule-sec
Half-Life = 0.725 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.699 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.6E-006 (Junge-Pankow, Mackay avg)
3.46E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.18 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 50.15 L/kg (Kow method)
Log Koc: 1.700 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec
Kb Half-Life at pH 8: 81.074 days
Kb Half-Life at pH 7: 2.220 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.670 (BCF = 4.676 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4785 days (HL = 0.03323 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.425 (BCF = 2.663)
Log BAF Arnot-Gobas method (upper trophic) = 0.425 (BAF = 2.663)
log Kow used: 1.52 (expkow database)
Volatilization from Water:
Henry LC: 4.6E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.28 hours
Half-Life from Model Lake : 276.8 hours (11.53 days)
Removal In Wastewater Treatment:
Total removal: 4.36 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 2.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.07 17.4 1000
Water 28.4 360 1000
Soil 69.4 720 1000
Sediment 0.13 3.24e+003 0
Persistence Time: 395 hr