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CAS Number: 54266-38-5

SMILES : SC(C)C(=O)O

CHEM :

MOL FOR: C3 H6 O2 S1

MOL WT : 106.14

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 0.45

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

Boiling Pt (deg C): 205.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.28 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 37.3 (Mean VP of Antoine & Grain methods)

MP (exp database): 12 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.152e+005

log Kow used: 0.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6554e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiols and Mercaptans-acid

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

Bond Method : 2.58E-008 atm-m3/mole (2.61E-003 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: 3.394E-007 atm-m3/mole (3.439E-002 Pa-m3/mole)

VP: 0.28 mm Hg (source: MPBPVP)

WS: 1.15E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.45 (KowWin est)

Log Kaw used: -5.977 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.427

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7697

Biowin2 (Non-Linear Model) : 0.8952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3292 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0802 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5273

Biowin6 (MITI Non-Linear Model): 0.6262

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7774

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): 34.3 Pa (0.257 mm Hg)

Log Koa (Koawin est ): 6.427

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

Mackay model : 8.75E-008

Octanol/air (Koa) model: 6.56E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.16E-006

Mackay model : 7E-006

Octanol/air (Koa) model: 5.25E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.5363 E-12 cm3/molecule-sec

Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.08E-006 (Junge-Pankow, Mackay avg)

5.25E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.252 L/kg (MCI method)

Log Koc: 0.353 (MCI method)

Koc : 2.539 L/kg (Kow method)

Log Koc: 0.405 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2374 days (HL = 0.0579 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.042 (BCF = 1.101)

Log BAF Arnot-Gobas method (upper trophic) = 0.042 (BAF = 1.101)

log Kow used: 0.45 (estimated)

Volatilization from Water:

Henry LC: 2.58E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.338E+004 hours (974.2 days)

Half-Life from Model Lake : 2.551E+005 hours (1.063E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 0.491 5.76 1000

Water 36.5 208 1000

Soil 62.9 416 1000

Sediment 0.0664 1.87e+003 0

Persistence Time: 306 hr

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