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CAS Num: 000646-01-5

SMILES : S(C)CCC(=O)O

CHEM : PROPANOIC ACID, 3-(METHYLTHIO)-

MOL FOR: C4 H8 O2 S1

MOL WT : 120.17

------------------------------ 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) = 0.66

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

Boiling Pt (deg C): 224.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0764 (Modified Grain method)

VP (Pa, 25 deg C) : 10.2 (Modified Grain method)

Subcooled liquid VP: 0.098 mm Hg (25 deg C, Mod-Grain method)

: 13.1 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.737e+004

log Kow used: 0.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0357e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 7.76E-009 atm-m3/mole (7.86E-004 Pa-m3/mole)

Group Method: 1.94E-009 atm-m3/mole (1.97E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.793E-007 atm-m3/mole (1.817E-002 Pa-m3/mole)

VP: 0.0764 mm Hg (source: MPBPVP)

WS: 6.74E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.66 (KowWin est)

Log Kaw used: -6.499 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.159

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7630

Biowin2 (Non-Linear Model) : 0.8749

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2982 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0599 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6350

Biowin6 (MITI Non-Linear Model): 0.7445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9953

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): 13.1 Pa (0.098 mm Hg)

Log Koa (Koawin est ): 7.159

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

Mackay model : 2.3E-007

Octanol/air (Koa) model: 3.54E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.29E-006

Mackay model : 1.84E-005

Octanol/air (Koa) model: 0.000283

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.1032 E-12 cm3/molecule-sec

Half-Life = 0.816 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.795 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.33E-005 (Junge-Pankow, Mackay avg)

0.000283 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.782 L/kg (MCI method)

Log Koc: 0.680 (MCI method)

Koc : 3.317 L/kg (Kow method)

Log Koc: 0.521 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9672 days (HL = 0.1078 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.291)

Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)

log Kow used: 0.66 (estimated)

Volatilization from Water:

Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.308E+005 hours (1.378E+004 days)

Half-Life from Model Lake : 3.609E+006 hours (1.504E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0642 19.6 1000

Water 30.8 208 1000

Soil 69 416 1000

Sediment 0.0589 1.87e+003 0

Persistence Time: 398 hr

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