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CAS Num: 034365-79-2


CHEM : 2-Butenethioic acid, 3-methyl-, S-(1-methylethyl) ester

MOL FOR: C8 H14 O1 S1

MOL WT : 158.26

------------------------------ 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) = 2.85

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

Boiling Pt (deg C): 210.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.211 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 28.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 258.3

log Kow used: 2.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3124.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.42E-004 atm-m3/mole (1.44E+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: 1.701E-004 atm-m3/mole (1.724E+001 Pa-m3/mole)

VP: 0.211 mm Hg (source: MPBPVP)

WS: 258 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.85 (KowWin est)

Log Kaw used: -2.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.086

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6722

Biowin2 (Non-Linear Model) : 0.6817

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8494 (weeks )

Biowin4 (Primary Survey Model) : 3.6194 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1985

Biowin6 (MITI Non-Linear Model): 0.1154

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2784

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): 26 Pa (0.195 mm Hg)

Log Koa (Koawin est ): 5.086

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

Mackay model : 1.15E-007

Octanol/air (Koa) model: 2.99E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.17E-006

Mackay model : 9.23E-006

Octanol/air (Koa) model: 2.39E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.9756 E-12 cm3/molecule-sec

Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.211 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

6.7E-006 (Junge-Pankow, Mackay avg)

2.39E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.45 L/kg (MCI method)

Log Koc: 1.351 (MCI method)

Koc : 187.2 L/kg (Kow method)

Log Koc: 2.272 (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 = 1.545 (BCF = 35.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1799 days (HL = 0.6608 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.45)

Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.45)

log Kow used: 2.85 (estimated)

Volatilization from Water:

Henry LC: 0.000142 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.471 hours

Half-Life from Model Lake : 176.1 hours (7.336 days)

Removal In Wastewater Treatment:

Total removal: 10.84 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.31 percent

Total to Air: 6.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.673 2.36 1000

Water 37.2 360 1000

Soil 62 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 268 hr

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