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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