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CAS Number: 37493-31-5

SMILES : COC(=O)CCc1ccco1

CHEM : methyl 3-(furan-2-yl)propanoate

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) = 1.94

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 201.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 45.3 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1598

log Kow used: 1.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2734.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.88E-005 atm-m3/mole (1.90E+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: 4.316E-005 atm-m3/mole (4.373E+000 Pa-m3/mole)

VP: 0.34 mm Hg (source: MPBPVP)

WS: 1.6E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.94 (KowWin est)

Log Kaw used: -3.114 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.054

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9030

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9238 (weeks )

Biowin4 (Primary Survey Model) : 3.7857 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6160

Biowin6 (MITI Non-Linear Model): 0.7696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5463

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): 41.5 Pa (0.311 mm Hg)

Log Koa (Koawin est ): 5.054

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.23E-008

Octanol/air (Koa) model: 2.78E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.61E-006

Mackay model : 5.79E-006

Octanol/air (Koa) model: 2.22E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 102.3589 E-12 cm3/molecule-sec

Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.254 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.2E-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 : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 85.62 L/kg (Kow method)

Log Koc: 1.933 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec

Kb Half-Life at pH 8: 94.207 days

Kb Half-Life at pH 7: 2.579 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.948 (BCF = 8.874 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5433 days (HL = 0.02862 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.647 (BCF = 4.44)

Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.44)

log Kow used: 1.94 (estimated)

Volatilization from Water:

Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 39.94 hours (1.664 days)

Half-Life from Model Lake : 539.8 hours (22.49 days)

Removal In Wastewater Treatment:

Total removal: 3.21 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.08 percent

Total to Air: 1.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.3 2.51 1000

Water 27.1 360 1000

Soil 72.4 720 1000

Sediment 0.179 3.24e+003 0

Persistence Time: 426 hr

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