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CAS Number: 1182-66-7
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)CCCCCCCC
CHEM : Cholest-5-en-3-ol (3 )-, nonanoate
MOL FOR: C36 H62 O2
MOL WT : 526.89
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 13.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.51E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.34E-009 (Modified Grain method)
Subcooled liquid VP: 6.88E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.17E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.659e-009
log Kow used: 13.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2689e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.91E-002 atm-m3/mole (8.02E+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: 1.437E-002 atm-m3/mole (1.456E+003 Pa-m3/mole)
VP: 5.51E-011 mm Hg (source: MPBPVP)
WS: 2.66E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.18 (KowWin est)
Log Kaw used: 0.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4115
Biowin2 (Non-Linear Model) : 0.1196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0491 (months )
Biowin4 (Primary Survey Model) : 3.2787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2451
Biowin6 (MITI Non-Linear Model): 0.0188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3639
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): 9.17E-007 Pa (6.88E-009 mm Hg)
Log Koa (Koawin est ): 12.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.27
Octanol/air (Koa) model: 1.15
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.3299 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.970 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):
0.994 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.067E+008 L/kg (MCI method)
Log Koc: 8.783 (MCI method)
Koc : 1.412E+008 L/kg (Kow method)
Log Koc: 8.150 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.477E-002 L/mol-sec
Kb Half-Life at pH 8: 1.487 years
Kb Half-Life at pH 7: 14.869 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.095 (BCF = 12.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9645 days (HL = 921.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9313)
Log BAF Arnot-Gobas method (upper trophic) = 2.247 (BAF = 176.7)
log Kow used: 13.18 (estimated)
Volatilization from Water:
Henry LC: 0.0791 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.359 hours
Half-Life from Model Lake : 218.2 hours (9.092 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 0.0338 1.28 1000
Water 13.4 1.44e+003 1000
Soil 85.8 2.88e+003 1000
Sediment 0.858 1.3e+004 0
Persistence Time: 1.69e+003 hr