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CAS Num: 094278-27-0

SMILES : o1c(CSCCC(=O)OCC)ccc1

CHEM : Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester

MOL FOR: C10 H14 O3 S1

MOL WT : 214.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.52

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

Boiling Pt (deg C): 287.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00191 (Modified Grain method)

VP (Pa, 25 deg C) : 0.255 (Modified Grain method)

Subcooled liquid VP: 0.00386 mm Hg (25 deg C, Mod-Grain method)

: 0.514 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 260.3

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 255.02 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.66E-007 atm-m3/mole (2.69E-002 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: 2.069E-006 atm-m3/mole (2.096E-001 Pa-m3/mole)

VP: 0.00191 mm Hg (source: MPBPVP)

WS: 260 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -4.964 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.484

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8197

Biowin2 (Non-Linear Model) : 0.9828

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8658 (weeks )

Biowin4 (Primary Survey Model) : 3.7675 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5360

Biowin6 (MITI Non-Linear Model): 0.5816

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7127

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): 0.515 Pa (0.00386 mm Hg)

Log Koa (Koawin est ): 7.484

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

Mackay model : 5.83E-006

Octanol/air (Koa) model: 7.48E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00021

Mackay model : 0.000466

Octanol/air (Koa) model: 0.000598

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.6002 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.064 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000338 (Junge-Pankow, Mackay avg)

0.000598 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 179.2 L/kg (Kow method)

Log Koc: 2.253 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec

Kb Half-Life at pH 8: 78.647 days

Kb Half-Life at pH 7: 2.153 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.329 (BCF = 21.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6496 days (HL = 0.02241 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.844 (BCF = 6.987)

Log BAF Arnot-Gobas method (upper trophic) = 0.844 (BAF = 6.987)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 2.66E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3223 hours (134.3 days)

Half-Life from Model Lake : 3.529E+004 hours (1470 days)

Removal In Wastewater Treatment:

Total removal: 3.17 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.206 2.13 1000

Water 24.7 360 1000

Soil 74.5 720 1000

Sediment 0.663 3.24e+003 0

Persistence Time: 469 hr

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