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CAS Num: 000123-28-4

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

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

MOL FOR: C30 H58 O4 S1

MOL WT : 514.85

------------------------------ 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) = 11.79

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

Boiling Pt (deg C): 519.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.51E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 8.67E-007 (Modified Grain method)

MP (exp database): 40-42 deg C

Subcooled liquid VP: 8.89E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.19E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.94e-008

log Kow used: 11.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1485e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.00E-006 atm-m3/mole (4.05E-001 Pa-m3/mole)

Group Method: 5.73E-007 atm-m3/mole (5.81E-002 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: 8.927E-002 atm-m3/mole (9.046E+003 Pa-m3/mole)

VP: 6.51E-009 mm Hg (source: MPBPVP)

WS: 4.94E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.79 (KowWin est)

Log Kaw used: -3.786 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.576

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0677

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9385 (weeks )

Biowin4 (Primary Survey Model) : 4.1010 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1536

Biowin6 (MITI Non-Linear Model): 0.9773

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0609

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): 1.19E-006 Pa (8.89E-009 mm Hg)

Log Koa (Koawin est ): 15.576

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

Mackay model : 2.53

Octanol/air (Koa) model: 925

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.989

Mackay model : 0.995

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.0771 E-12 cm3/molecule-sec

Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.465 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.992 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.402E+006 L/kg (MCI method)

Log Koc: 6.973 (MCI method)

Koc : 2.067E+007 L/kg (Kow method)

Log Koc: 7.315 (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 v3.00):

Log BCF from regression-based method = 1.182 (BCF = 15.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4315 days (HL = 2.701 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9017)

Log BAF Arnot-Gobas method (upper trophic) = 0.012 (BAF = 1.029)

log Kow used: 11.79 (estimated)

Volatilization from Water:

Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2321 hours (96.7 days)

Half-Life from Model Lake : 2.551E+004 hours (1063 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 0.367 4.93 1000

Water 22.6 360 1000

Soil 76.8 720 1000

Sediment 0.203 3.24e+003 0

Persistence Time: 512 hr

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