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CAS Number: 521-13-1
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)CCC
CHEM : Cholest-5-en-3-ol (3 )-, butanoate
MOL FOR: C31 H52 O2
MOL WT : 456.76
------------------------------ 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) = 10.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.54E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.06E-007 (Modified Grain method)
Subcooled liquid VP: 2E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.67E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.339e-007
log Kow used: 10.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6171e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-002 atm-m3/mole (1.94E+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: 2.922E-003 atm-m3/mole (2.960E+002 Pa-m3/mole)
VP: 4.54E-009 mm Hg (source: MPBPVP)
WS: 9.34E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.73 (KowWin est)
Log Kaw used: -0.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3364
Biowin2 (Non-Linear Model) : 0.0550
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9058 (months )
Biowin4 (Primary Survey Model) : 3.1108 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2067
Biowin6 (MITI Non-Linear Model): 0.0167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1761
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): 2.67E-005 Pa (2E-007 mm Hg)
Log Koa (Koawin est ): 10.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.112
Octanol/air (Koa) model: 0.0168
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.803
Mackay model : 0.9
Octanol/air (Koa) model: 0.573
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.2646 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.025 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):
0.851 (Junge-Pankow, Mackay avg)
0.573 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.018E+007 L/kg (MCI method)
Log Koc: 7.480 (MCI method)
Koc : 6.231E+006 L/kg (Kow method)
Log Koc: 6.795 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-002 L/mol-sec
Kb Half-Life at pH 8: 246.878 days
Kb Half-Life at pH 7: 6.759 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.298 (BCF = 198.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2347 days (HL = 171.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.738 (BCF = 5.468)
Log BAF Arnot-Gobas method (upper trophic) = 4.153 (BAF = 1.424e+004)
log Kow used: 10.73 (estimated)
Volatilization from Water:
Henry LC: 0.0192 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.246 hours
Half-Life from Model Lake : 203.7 hours (8.488 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 0.0322 1.32 1000
Water 11.7 1.44e+003 1000
Soil 77.9 2.88e+003 1000
Sediment 10.4 1.3e+004 0
Persistence Time: 1.85e+003 hr