This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 6141-57-7
SMILES : c1coc(C(=O)OC)c1C
CHEM : 2-Furancarboxylic acid, 3-methyl-, methyl ester
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.50
Log Kow (Exper. database match) = 1.51
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 180.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.925 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 123 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4293
log Kow used: 1.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11721 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-005 atm-m3/mole (3.87E+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: 3.973E-005 atm-m3/mole (4.026E+000 Pa-m3/mole)
VP: 0.925 mm Hg (source: MPBPVP)
WS: 4.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.51 (exp database)
Log Kaw used: -2.806 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.316
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9097
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9548 (weeks )
Biowin4 (Primary Survey Model) : 3.8060 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6973
Biowin6 (MITI Non-Linear Model): 0.8165
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3657
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): 112 Pa (0.841 mm Hg)
Log Koa (Koawin est ): 4.316
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68E-008
Octanol/air (Koa) model: 5.08E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.66E-007
Mackay model : 2.14E-006
Octanol/air (Koa) model: 4.07E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.3220 E-12 cm3/molecule-sec
Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.740 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.55E-006 (Junge-Pankow, Mackay avg)
4.07E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.35 L/kg (MCI method)
Log Koc: 1.781 (MCI method)
Koc : 49.51 L/kg (Kow method)
Log Koc: 1.695 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec
Kb Half-Life at pH 8: 76.574 days
Kb Half-Life at pH 7: 2.096 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.663 (BCF = 4.606 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6812 days (HL = 0.02084 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.348 (BCF = 2.231)
Log BAF Arnot-Gobas method (upper trophic) = 0.348 (BAF = 2.231)
log Kow used: 1.51 (expkow database)
Volatilization from Water:
Henry LC: 3.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.35 hours
Half-Life from Model Lake : 310.4 hours (12.93 days)
Removal In Wastewater Treatment:
Total removal: 3.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 2.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.999 7.48 1000
Water 29.2 360 1000
Soil 69.6 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 392 hr