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CAS Num: 042075-45-6


CHEM : Butanethioic acid, 2-methyl-, S-methyl ester

MOL FOR: C6 H12 O1 S1

MOL WT : 132.22

------------------------------ 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) = 1.62

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

Boiling Pt (deg C): 169.23 (Adapted Stein & Brown method)

Melting Pt (deg C): -30.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.62 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 216 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3701

log Kow used: 1.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8514.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.46E-004 atm-m3/mole (1.48E+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: 7.615E-005 atm-m3/mole (7.716E+000 Pa-m3/mole)

VP: 1.62 mm Hg (source: MPBPVP)

WS: 3.7E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.62 (KowWin est)

Log Kaw used: -2.224 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.844

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6846

Biowin2 (Non-Linear Model) : 0.7561

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9070 (weeks )

Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3188

Biowin6 (MITI Non-Linear Model): 0.2883

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4575

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): 196 Pa (1.47 mm Hg)

Log Koa (Koawin est ): 3.844

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

Mackay model : 1.53E-008

Octanol/air (Koa) model: 1.71E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-007

Mackay model : 1.22E-006

Octanol/air (Koa) model: 1.37E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.6875 E-12 cm3/molecule-sec

Half-Life = 1.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.696 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.89E-007 (Junge-Pankow, Mackay avg)

1.37E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.584 L/kg (MCI method)

Log Koc: 0.934 (MCI method)

Koc : 39.07 L/kg (Kow method)

Log Koc: 1.592 (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 = 0.738 (BCF = 5.472 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8089 days (HL = 0.1553 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.551)

Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.551)

log Kow used: 1.62 (estimated)

Volatilization from Water:

Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.785 hours

Half-Life from Model Lake : 159.5 hours (6.647 days)

Removal In Wastewater Treatment:

Total removal: 8.67 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 6.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.68 33.4 1000

Water 42.2 360 1000

Soil 50 720 1000

Sediment 0.0926 3.24e+003 0

Persistence Time: 245 hr

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