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CAS Num: 050448-95-8

SMILES : O=C(OCC(CCCC)CC)CCS

CHEM : Propanoic acid, 3-mercapto-, 2-ethylhexyl ester

MOL FOR: C11 H22 O2 S1

MOL WT : 218.36

------------------------------ 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) = 4.17

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

Boiling Pt (deg C): 278.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0057 (Modified Grain method)

VP (Pa, 25 deg C) : 0.76 (Modified Grain method)

Subcooled liquid VP: 0.00591 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9.606

log Kow used: 4.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.0266 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 : 6.00E-005 atm-m3/mole (6.08E+000 Pa-m3/mole)

Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 1.705E-004 atm-m3/mole (1.727E+001 Pa-m3/mole)

VP: 0.0057 mm Hg (source: MPBPVP)

WS: 9.61 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.17 (KowWin est)

Log Kaw used: -2.610 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.780

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9262

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1552 (weeks )

Biowin4 (Primary Survey Model) : 4.0307 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7023

Biowin6 (MITI Non-Linear Model): 0.8339

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5471

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): 0.788 Pa (0.00591 mm Hg)

Log Koa (Koawin est ): 6.780

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

Mackay model : 3.81E-006

Octanol/air (Koa) model: 1.48E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000137

Mackay model : 0.000304

Octanol/air (Koa) model: 0.000118

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.7234 E-12 cm3/molecule-sec

Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.434 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000221 (Junge-Pankow, Mackay avg)

0.000118 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 655.2 L/kg (MCI method)

Log Koc: 2.816 (MCI method)

Koc : 1466 L/kg (Kow method)

Log Koc: 3.166 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec

Kb Half-Life at pH 8: 144.272 days

Kb Half-Life at pH 7: 3.950 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.420 (BCF = 262.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0729 days (HL = 0.08455 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.555 (BCF = 35.9)

Log BAF Arnot-Gobas method (upper trophic) = 1.555 (BAF = 35.9)

log Kow used: 4.17 (estimated)

Volatilization from Water:

Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 60.36 hours (2.515 days)

Half-Life from Model Lake : 782.4 hours (32.6 days)

Removal In Wastewater Treatment:

Total removal: 38.76 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 37.88 percent

Total to Air: 0.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.505 4.87 1000

Water 24.3 360 1000

Soil 74.6 720 1000

Sediment 0.599 3.24e+003 0

Persistence Time: 454 hr

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