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CAS Num: 001534-08-3

SMILES : S(C)C(=O)C

CHEM : ETHANETHIOIC ACID, S-METHYL ESTER

MOL FOR: C3 H6 O1 S1

MOL WT : 90.14

------------------------------ 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) = 0.22

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

Boiling Pt (deg C): 115.66 (Adapted Stein & Brown method)

Melting Pt (deg C): -55.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 19 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.53E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 8.012e+004

log Kow used: 0.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4145e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.24E-005 atm-m3/mole (6.32E+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: 2.813E-005 atm-m3/mole (2.850E+000 Pa-m3/mole)

VP: 19 mm Hg (source: MPBPVP)

WS: 8.01E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.22 (KowWin est)

Log Kaw used: -2.593 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.813

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7046

Biowin2 (Non-Linear Model) : 0.8492

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0000 (weeks )

Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4448

Biowin6 (MITI Non-Linear Model): 0.4906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6769

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.37E+003 Pa (17.8 mm Hg)

Log Koa (Koawin est ): 2.813

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

Mackay model : 1.26E-009

Octanol/air (Koa) model: 1.6E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.57E-008

Mackay model : 1.01E-007

Octanol/air (Koa) model: 1.28E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.6596 E-12 cm3/molecule-sec

Half-Life = 6.445 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 77.339 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.34E-008 (Junge-Pankow, Mackay avg)

1.28E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.508 L/kg (MCI method)

Log Koc: 0.179 (MCI method)

Koc : 6.569 L/kg (Kow method)

Log Koc: 0.818 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2093 days (HL = 0.06176 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.009 (BCF = 1.02)

Log BAF Arnot-Gobas method (upper trophic) = 0.009 (BAF = 1.02)

log Kow used: 0.22 (estimated)

Volatilization from Water:

Henry LC: 6.24E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.877 hours

Half-Life from Model Lake : 187.4 hours (7.807 days)

Removal In Wastewater Treatment:

Total removal: 5.01 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.71 percent

Total to Air: 3.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 11.8 155 1000

Water 44.1 360 1000

Soil 44 720 1000

Sediment 0.0835 3.24e+003 0

Persistence Time: 292 hr

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