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CAS Number: 604-32-0
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)c(cccc5)c
5
CHEM : Cholest-5-en-3-ol (3 )-, benzoate
MOL FOR: C34 H50 O2
MOL WT : 490.78
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-008 (Modified Grain method)
Subcooled liquid VP: 1.14E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.239e-007
log Kow used: 11.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4738e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-003 atm-m3/mole (2.18E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.884E-004 atm-m3/mole (2.922E+001 Pa-m3/mole)
VP: 1E-010 mm Hg (source: MPBPVP)
WS: 2.24E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.20 (KowWin est)
Log Kaw used: -1.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4483
Biowin2 (Non-Linear Model) : 0.1783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8526 (months )
Biowin4 (Primary Survey Model) : 3.0666 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0473
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4075
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): 1.52E-006 Pa (1.14E-008 mm Hg)
Log Koa (Koawin est ): 12.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97
Octanol/air (Koa) model: 0.443
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 0.973
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.3699 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.973 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.904E+008 L/kg (MCI method)
Log Koc: 8.280 (MCI method)
Koc : 1.134E+007 L/kg (Kow method)
Log Koc: 7.055 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.958E-002 L/mol-sec
Kb Half-Life at pH 8: 1.122 years
Kb Half-Life at pH 7: 11.217 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.066 (BCF = 116.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3002 days (HL = 199.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.416 (BCF = 2.605)
Log BAF Arnot-Gobas method (upper trophic) = 3.754 (BAF = 5671)
log Kow used: 11.20 (estimated)
Volatilization from Water:
Henry LC: 0.00215 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.864 hours
Half-Life from Model Lake : 217 hours (9.042 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 0.0289 1.32 1000
Water 10.1 1.44e+003 1000
Soil 71 2.88e+003 1000
Sediment 18.9 1.3e+004 0
Persistence Time: 2.04e+003 hr