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CAS Number: 6148-34-1
SMILES : o(c(c1)C)c(C)c1C(=O)OC
CHEM : 3-FURANCARBOXYLIC ACID, 2,5-DIMETHYL-, METHYL ESTER
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 801.4
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3846.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-005 atm-m3/mole (4.27E+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: 8.606E-005 atm-m3/mole (8.720E+000 Pa-m3/mole)
VP: 0.34 mm Hg (source: MPBPVP)
WS: 801 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -2.763 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9577
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8490 (weeks )
Biowin4 (Primary Survey Model) : 3.7172 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6888
Biowin6 (MITI Non-Linear Model): 0.7816
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0894
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): 41.6 Pa (0.312 mm Hg)
Log Koa (Koawin est ): 5.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-008
Octanol/air (Koa) model: 2.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-006
Mackay model : 5.77E-006
Octanol/air (Koa) model: 2.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.1561 E-12 cm3/molecule-sec
Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.402 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.19E-006 (Junge-Pankow, Mackay avg)
2.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.83 L/kg (MCI method)
Log Koc: 1.986 (MCI method)
Koc : 133.7 L/kg (Kow method)
Log Koc: 2.126 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.063E-001 L/mol-sec
Kb Half-Life at pH 8: 38.876 days
Kb Half-Life at pH 7: 1.064 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.180 (BCF = 15.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6521 days (HL = 0.02228 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.759 (BCF = 5.746)
Log BAF Arnot-Gobas method (upper trophic) = 0.759 (BAF = 5.746)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 4.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.49 hours
Half-Life from Model Lake : 305.9 hours (12.74 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.48 percent
Total to Air: 2.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 8.81 1000
Water 27.1 360 1000
Soil 71.7 720 1000
Sediment 0.155 3.24e+003 0
Persistence Time: 407 hr