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CAS Number: 6270-34-4
SMILES : O=C(OC(C)C)c(occ1)c1
CHEM : 2-Furancarboxylic acid, 1-methylethyl ester
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.389 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 51.8 (Mean VP of Antoine & Grain methods)
BP (exp database): 198.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1880
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6108.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.10E-005 atm-m3/mole (6.19E+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: 4.197E-005 atm-m3/mole (4.253E+000 Pa-m3/mole)
VP: 0.389 mm Hg (source: MPBPVP)
WS: 1.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -2.603 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8483
Biowin2 (Non-Linear Model) : 0.9926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9987 (weeks )
Biowin4 (Primary Survey Model) : 3.8543 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5720
Biowin6 (MITI Non-Linear Model): 0.6944
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3967
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): 47.3 Pa (0.355 mm Hg)
Log Koa (Koawin est ): 4.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.34E-008
Octanol/air (Koa) model: 7.13E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.29E-006
Mackay model : 5.07E-006
Octanol/air (Koa) model: 5.7E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.3580 E-12 cm3/molecule-sec
Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.180 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.68E-006 (Junge-Pankow, Mackay avg)
5.7E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 103 L/kg (MCI method)
Log Koc: 2.013 (MCI method)
Koc : 77.33 L/kg (Kow method)
Log Koc: 1.888 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.437E-002 L/mol-sec
Kb Half-Life at pH 8: 107.865 days
Kb Half-Life at pH 7: 2.953 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.894 (BCF = 7.825 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3806 days (HL = 0.04163 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.671 (BCF = 4.692)
Log BAF Arnot-Gobas method (upper trophic) = 0.671 (BAF = 4.692)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 6.1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.18 hours
Half-Life from Model Lake : 247.9 hours (10.33 days)
Removal In Wastewater Treatment:
Total removal: 5.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 3.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.88 6.36 1000
Water 26.5 360 1000
Soil 72.4 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 397 hr