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CAS Number: 852997-30-9


CHEM : 3-(methylsulfanyl)propyl sulfanylacetate

MOL FOR: C6 H12 O2 S2

MOL WT : 180.28

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 253.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0225 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3599

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1333.9 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 : 1.17E-007 atm-m3/mole (1.19E-002 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: 1.483E-006 atm-m3/mole (1.503E-001 Pa-m3/mole)

VP: 0.0225 mm Hg (source: MPBPVP)

WS: 3.6E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -5.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.710

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8359

Biowin2 (Non-Linear Model) : 0.9893

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9410 (weeks )

Biowin4 (Primary Survey Model) : 3.8166 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7176

Biowin6 (MITI Non-Linear Model): 0.8183

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0323

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): 2.96 Pa (0.0222 mm Hg)

Log Koa (Koawin est ): 6.710

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

Mackay model : 1.01E-006

Octanol/air (Koa) model: 1.26E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-005

Mackay model : 8.11E-005

Octanol/air (Koa) model: 0.000101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.7312 E-12 cm3/molecule-sec

Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.581 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.88E-005 (Junge-Pankow, Mackay avg)

0.000101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 64.46 L/kg (MCI method)

Log Koc: 1.809 (MCI method)

Koc : 42.5 L/kg (Kow method)

Log Koc: 1.628 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.347E+000 L/mol-sec

Kb Half-Life at pH 8: 5.956 days

Kb Half-Life at pH 7: 59.564 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.581 (BCF = 3.813 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9922 days (HL = 0.01018 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.535)

Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.535)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 1.17E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6720 hours (280 days)

Half-Life from Model Lake : 7.343E+004 hours (3059 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.434 5.16 1000

Water 28 360 1000

Soil 71.5 720 1000

Sediment 0.125 3.24e+003 0

Persistence Time: 469 hr

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