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CAS Number: 156472-94-5


CHEM : ethyl 3-sulfanylbutanoate

MOL FOR: C6 H12 O2 S1

MOL WT : 148.22

------------------------------ 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) = 1.72

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

Boiling Pt (deg C): 188.04 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.652 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 86.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2642

log Kow used: 1.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2309.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Thiols and Mercaptans

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

Bond Method : 1.46E-005 atm-m3/mole (1.47E+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: 4.813E-005 atm-m3/mole (4.877E+000 Pa-m3/mole)

VP: 0.652 mm Hg (source: MPBPVP)

WS: 2.64E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.72 (KowWin est)

Log Kaw used: -3.224 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.944

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8512

Biowin2 (Non-Linear Model) : 0.9932

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0118 (weeks )

Biowin4 (Primary Survey Model) : 3.8628 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6639

Biowin6 (MITI Non-Linear Model): 0.8162

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7349

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 79.1 Pa (0.593 mm Hg)

Log Koa (Koawin est ): 4.944

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

Mackay model : 3.79E-008

Octanol/air (Koa) model: 2.16E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.37E-006

Mackay model : 3.04E-006

Octanol/air (Koa) model: 1.73E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.2975 E-12 cm3/molecule-sec

Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.408 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.2E-006 (Junge-Pankow, Mackay avg)

1.73E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 29.75 L/kg (MCI method)

Log Koc: 1.473 (MCI method)

Koc : 64.7 L/kg (Kow method)

Log Koc: 1.811 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec

Kb Half-Life at pH 8: 1.303 years

Kb Half-Life at pH 7: 13.034 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.800 (BCF = 6.304 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8027 days (HL = 0.01575 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.402 (BCF = 2.525)

Log BAF Arnot-Gobas method (upper trophic) = 0.402 (BAF = 2.525)

log Kow used: 1.72 (estimated)

Volatilization from Water:

Henry LC: 1.46E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 50.06 hours (2.086 days)

Half-Life from Model Lake : 648.2 hours (27.01 days)

Removal In Wastewater Treatment:

Total removal: 2.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.95 percent

Total to Air: 0.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.635 4.82 1000

Water 33.6 360 1000

Soil 65.7 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 386 hr

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