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CAS Num: 002432-51-1

SMILES : O=C(SC)CCC

CHEM : Butanethioic acid, S-methyl ester

MOL FOR: C5 H10 O1 S1

MOL WT : 118.19

------------------------------ 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) = 1.21

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

Boiling Pt (deg C): 160.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.43 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 324 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9515

log Kow used: 1.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15640 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.10E-004 atm-m3/mole (1.11E+001 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: 3.972E-005 atm-m3/mole (4.024E+000 Pa-m3/mole)

VP: 2.43 mm Hg (source: MPBPVP)

WS: 9.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.21 (KowWin est)

Log Kaw used: -2.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.557

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6913

Biowin2 (Non-Linear Model) : 0.7909

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9380 (weeks )

Biowin4 (Primary Survey Model) : 3.6772 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4602

Biowin6 (MITI Non-Linear Model): 0.5028

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7289

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): 295 Pa (2.21 mm Hg)

Log Koa (Koawin est ): 3.557

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

Mackay model : 1.02E-008

Octanol/air (Koa) model: 8.85E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-007

Mackay model : 8.14E-007

Octanol/air (Koa) model: 7.08E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.2291 E-12 cm3/molecule-sec

Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.605 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.91E-007 (Junge-Pankow, Mackay avg)

7.08E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.243 L/kg (MCI method)

Log Koc: 0.720 (MCI method)

Koc : 23.18 L/kg (Kow method)

Log Koc: 1.365 (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 = 0.463 (BCF = 2.901 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9310 days (HL = 0.1172 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.356 (BCF = 2.27)

Log BAF Arnot-Gobas method (upper trophic) = 0.356 (BAF = 2.27)

log Kow used: 1.21 (estimated)

Volatilization from Water:

Henry LC: 0.00011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.896 hours

Half-Life from Model Lake : 166.4 hours (6.933 days)

Removal In Wastewater Treatment:

Total removal: 7.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.74 percent

Total to Air: 5.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.11 41.2 1000

Water 43.6 360 1000

Soil 48.2 720 1000

Sediment 0.0895 3.24e+003 0

Persistence Time: 255 hr

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