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CAS Number: 10595-72-9

SMILES : O=C(OCCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCCC

CHEM : Propanoic acid, 3,3 -thiobis-, ditridecyl ester

MOL FOR: C32 H62 O4 S1

MOL WT : 542.91

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 12.77

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

Boiling Pt (deg C): 542.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 175.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.23E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 8.31E-009 (Modified Grain method)

Subcooled liquid VP: 2.27E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.03E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.717e-009

log Kow used: 12.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4291e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.05E-006 atm-m3/mole (7.14E-001 Pa-m3/mole)

Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 9.435E-003 atm-m3/mole (9.560E+002 Pa-m3/mole)

VP: 6.23E-011 mm Hg (source: MPBPVP)

WS: 4.72E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.77 (KowWin est)

Log Kaw used: -3.540 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.310

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0543

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8765 (weeks )

Biowin4 (Primary Survey Model) : 4.0605 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1689

Biowin6 (MITI Non-Linear Model): 0.9783

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1129

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): 3.03E-007 Pa (2.27E-009 mm Hg)

Log Koa (Koawin est ): 16.310

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

Mackay model : 9.91

Octanol/air (Koa) model: 5.01E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.9032 E-12 cm3/molecule-sec

Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.338 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.123E+007 L/kg (MCI method)

Log Koc: 7.495 (MCI method)

Koc : 7.201E+007 L/kg (Kow method)

Log Koc: 7.857 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.711E-002 L/mol-sec

Kb Half-Life at pH 8: 104.028 days

Kb Half-Life at pH 7: 2.848 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.297 (BCF = 19.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7098 days (HL = 5.126 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8947)

Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9769)

log Kow used: 12.77 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1199 hours (49.96 days)

Half-Life from Model Lake : 1.328E+004 hours (553.2 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.345 4.68 1000

Water 22.5 360 1000

Soil 77.1 720 1000

Sediment 0.0706 3.24e+003 0

Persistence Time: 514 hr

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