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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:


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

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