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CAS Number: 3287-12-5
SMILES : O=C(OCCCCCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCCCCCC
CHEM : Propanoic acid, 3,3'-thiobis-, dihexadecyl ester
MOL FOR: C38 H74 O4 S1
MOL WT : 627.07
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 15.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 612.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32E-011 (Modified Grain method)
Subcooled liquid VP: 3.56E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.74E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.048e-012
log Kow used: 15.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2707e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.86E-005 atm-m3/mole (3.91E+000 Pa-m3/mole)
Group Method: 9.09E-006 atm-m3/mole (9.21E-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: 3.547E-002 atm-m3/mole (3.594E+003 Pa-m3/mole)
VP: 1.74E-013 mm Hg (source: MPBPVP)
WS: 4.05E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.72 (KowWin est)
Log Kaw used: -2.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0142
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6905 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9391 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2150
Biowin6 (MITI Non-Linear Model): 0.9812
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2688
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.75E-009 Pa (3.56E-011 mm Hg)
Log Koa (Koawin est ): 18.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 632
Octanol/air (Koa) model: 8.17E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.3815 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.025 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.144E+009 L/kg (MCI method)
Log Koc: 9.058 (MCI method)
Koc : 3.084E+009 L/kg (Kow method)
Log Koc: 9.489 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5447 days (HL = 35.05 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9043)
log Kow used: 15.72 (estimated)
Volatilization from Water:
Henry LC: 9.09E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 163.8 hours (6.827 days)
Half-Life from Model Lake : 1997 hours (83.22 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 0.135 4.05 1000
Water 16.3 900 1000
Soil 83.5 1.8e+003 1000
Sediment 0.00426 8.1e+003 0
Persistence Time: 1.17e+003 hr