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CAS Number: 90201-28-8

SMILES : CCOC(=O)CC(C)SCC

CHEM : ethyl 3-ethylsulfanylbutanoate

MOL FOR: C8 H16 O2 S1

MOL WT : 176.28

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 215.79 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 21.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 564.3

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 738.76 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.81E-006 atm-m3/mole (5.89E-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: 6.700E-005 atm-m3/mole (6.789E+000 Pa-m3/mole)

VP: 0.163 mm Hg (source: MPBPVP)

WS: 564 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -3.624 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.974

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8378

Biowin2 (Non-Linear Model) : 0.9899

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9498 (weeks )

Biowin4 (Primary Survey Model) : 3.8224 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6303

Biowin6 (MITI Non-Linear Model): 0.7558

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6813

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): 20.1 Pa (0.151 mm Hg)

Log Koa (Koawin est ): 5.974

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

Mackay model : 1.49E-007

Octanol/air (Koa) model: 2.31E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-006

Mackay model : 1.19E-005

Octanol/air (Koa) model: 1.85E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.9499 E-12 cm3/molecule-sec

Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.286 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.65E-006 (Junge-Pankow, Mackay avg)

1.85E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 103.4 L/kg (MCI method)

Log Koc: 2.015 (MCI method)

Koc : 144.3 L/kg (Kow method)

Log Koc: 2.159 (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 = 1.218 (BCF = 16.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4105 days (HL = 0.03886 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.938 (BCF = 8.664)

Log BAF Arnot-Gobas method (upper trophic) = 0.938 (BAF = 8.664)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 5.81E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 135.1 hours (5.631 days)

Half-Life from Model Lake : 1586 hours (66.07 days)

Removal In Wastewater Treatment:

Total removal: 3.05 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.63 percent

Total to Air: 0.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.869 8.57 1000

Water 27.9 360 1000

Soil 71.1 720 1000

Sediment 0.167 3.24e+003 0

Persistence Time: 437 hr

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