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CAS Num: 000623-51-8

SMILES : SCC(=O)OCC

CHEM : ACETIC ACID, MERCAPTO-, ETHYL ESTER

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) = 0.81

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

Boiling Pt (deg C): 158.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 386 (Mean VP of Antoine & Grain methods)

BP (exp database): 157 deg C

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

Water Solubility at 25 deg C (mg/L): 2.047e+004

log Kow used: 0.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13251 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiols and Mercaptans

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

Bond Method : 8.26E-006 atm-m3/mole (8.37E-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: 2.232E-005 atm-m3/mole (2.262E+000 Pa-m3/mole)

VP: 2.89 mm Hg (source: MPBPVP)

WS: 2.05E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.81 (KowWin est)

Log Kaw used: -3.471 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.281

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8645

Biowin2 (Non-Linear Model) : 0.9954

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0738 (weeks )

Biowin4 (Primary Survey Model) : 3.9033 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7976

Biowin6 (MITI Non-Linear Model): 0.9154

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9803

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): 352 Pa (2.64 mm Hg)

Log Koa (Koawin est ): 4.281

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

Mackay model : 8.52E-009

Octanol/air (Koa) model: 4.69E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.08E-007

Mackay model : 6.82E-007

Octanol/air (Koa) model: 3.75E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.4201 E-12 cm3/molecule-sec

Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.524 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.95E-007 (Junge-Pankow, Mackay avg)

3.75E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.65 L/kg (MCI method)

Log Koc: 1.027 (MCI method)

Koc : 20.3 L/kg (Kow method)

Log Koc: 1.308 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec

Kb Half-Life at pH 8: 5.055 days

Kb Half-Life at pH 7: 50.545 days

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

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) = -2.0640 days (HL = 0.00863 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.026 (BCF = 1.061)

Log BAF Arnot-Gobas method (upper trophic) = 0.026 (BAF = 1.061)

log Kow used: 0.81 (estimated)

Volatilization from Water:

Henry LC: 8.26E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 78.82 hours (3.284 days)

Half-Life from Model Lake : 951.8 hours (39.66 days)

Removal In Wastewater Treatment:

Total removal: 2.33 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.956 7.05 1000

Water 39.7 360 1000

Soil 59.3 720 1000

Sediment 0.0905 3.24e+003 0

Persistence Time: 361 hr

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