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CAS Number: 604-35-3
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)C
CHEM : Cholest-5-en-3-ol (3 )-, acetate
MOL FOR: C29 H48 O2
MOL WT : 428.70
------------------------------ 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) = 9.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-006 (Modified Grain method)
Subcooled liquid VP: 7.57E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.679e-006
log Kow used: 9.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00017999 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-002 atm-m3/mole (1.10E+003 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: 1.498E-003 atm-m3/mole (1.518E+002 Pa-m3/mole)
VP: 2.57E-008 mm Hg (source: MPBPVP)
WS: 9.68E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.74 (KowWin est)
Log Kaw used: -0.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.091
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3498
Biowin2 (Non-Linear Model) : 0.0797
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9678 (months )
Biowin4 (Primary Survey Model) : 3.1513 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1913
Biowin6 (MITI Non-Linear Model): 0.0159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2281
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): 0.000101 Pa (7.57E-007 mm Hg)
Log Koa (Koawin est ): 10.091
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0297
Octanol/air (Koa) model: 0.00303
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.518
Mackay model : 0.704
Octanol/air (Koa) model: 0.195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.6346 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.038 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):
0.611 (Junge-Pankow, Mackay avg)
0.195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.682E+006 L/kg (MCI method)
Log Koc: 6.939 (MCI method)
Koc : 1.766E+006 L/kg (Kow method)
Log Koc: 6.247 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.779 (BCF = 601.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9563 days (HL = 90.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.51)
Log BAF Arnot-Gobas method (upper trophic) = 4.760 (BAF = 5.76e+004)
log Kow used: 9.74 (estimated)
Volatilization from Water:
Henry LC: 0.0109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.224 hours
Half-Life from Model Lake : 197.9 hours (8.245 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 0.0291 1.33 1000
Water 9.52 1.44e+003 1000
Soil 67.5 2.88e+003 1000
Sediment 23 1.3e+004 0
Persistence Time: 2.11e+003 hr