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CAS Number: 41484-35-9
SMILES : O=C(OCCSCCOC(=O)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1)CCc(cc(c(O)c2C(C)(C
)C)C(C)(C)C)c2
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-
2,1-ethanediyl ester
MOL FOR: C38 H58 O6 S1
MOL WT : 642.94
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 10.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 664.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.5E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-015 (Modified Grain method)
Subcooled liquid VP: 6.48E-015 mm Hg (25 deg C, Mod-Grain method)
: 8.63E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.549e-007
log Kow used: 10.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4294e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-017 atm-m3/mole (4.40E-012 Pa-m3/mole)
Group Method: 8.68E-020 atm-m3/mole (8.79E-015 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: 1.395E-011 atm-m3/mole (1.413E-006 Pa-m3/mole)
VP: 7.5E-018 mm Hg (source: MPBPVP)
WS: 4.55E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.36 (KowWin est)
Log Kaw used: -14.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.111
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3951
Biowin2 (Non-Linear Model) : 0.1320
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1734 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7066 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1087
Biowin6 (MITI Non-Linear Model): 0.0040
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4199
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): 8.64E-013 Pa (6.48E-015 mm Hg)
Log Koa (Koawin est ): 25.111
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.47E+006
Octanol/air (Koa) model: 3.17E+012
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 = 60.9746 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.105 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 : 3.207E+008 L/kg (MCI method)
Log Koc: 8.506 (MCI method)
Koc : 7.212E+006 L/kg (Kow method)
Log Koc: 6.858 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.609E-001 L/mol-sec
Kb Half-Life at pH 8: 49.871 days
Kb Half-Life at pH 7: 1.365 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.660 (BCF = 45.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6831 days (HL = 0.2075 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9111)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9128)
log Kow used: 10.36 (estimated)
Volatilization from Water:
Henry LC: 8.68E-020 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.71E+016 hours (7.126E+014 days)
Half-Life from Model Lake : 1.866E+017 hours (7.774E+015 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 2.76e-005 4.21 1000
Water 1.39 4.32e+003 1000
Soil 63.2 8.64e+003 1000
Sediment 35.4 3.89e+004 0
Persistence Time: 1.25e+004 hr