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CAS Number: 5925-75-7

SMILES : CCC(=O)SC

CHEM : S-methyl propanethioate

MOL FOR: C4 H8 O1 S1

MOL WT : 104.17

------------------------------ 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) = 0.71

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

Boiling Pt (deg C): 138.64 (Adapted Stein & Brown method)

Melting Pt (deg C): -43.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.76 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 902 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.786e+004

log Kow used: 0.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 47467 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.28E-005 atm-m3/mole (8.39E+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: 3.326E-005 atm-m3/mole (3.370E+000 Pa-m3/mole)

VP: 6.76 mm Hg (source: MPBPVP)

WS: 2.79E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.71 (KowWin est)

Log Kaw used: -2.470 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.180

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6980

Biowin2 (Non-Linear Model) : 0.8219

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9690 (weeks )

Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4525

Biowin6 (MITI Non-Linear Model): 0.4967

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7029

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): 831 Pa (6.23 mm Hg)

Log Koa (Koawin est ): 3.180

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

Mackay model : 3.61E-009

Octanol/air (Koa) model: 3.72E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.3E-007

Mackay model : 2.89E-007

Octanol/air (Koa) model: 2.97E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.7885 E-12 cm3/molecule-sec

Half-Life = 3.836 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 46.029 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.1E-007 (Junge-Pankow, Mackay avg)

2.97E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.877 L/kg (MCI method)

Log Koc: 0.459 (MCI method)

Koc : 12.26 L/kg (Kow method)

Log Koc: 1.089 (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) = -1.0701 days (HL = 0.08509 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.119 (BCF = 1.317)

Log BAF Arnot-Gobas method (upper trophic) = 0.119 (BAF = 1.317)

log Kow used: 0.71 (estimated)

Volatilization from Water:

Henry LC: 8.28E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.258 hours

Half-Life from Model Lake : 175.7 hours (7.32 days)

Removal In Wastewater Treatment:

Total removal: 5.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.71 percent

Total to Air: 4.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.9 92.1 1000

Water 43.8 360 1000

Soil 45.2 720 1000

Sediment 0.0854 3.24e+003 0

Persistence Time: 276 hr

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