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CAS Number: 3604-87-3
SMILES : OC(CC(C1C(=O)C=2)(C)C(CCC3(C4C(C(O)CCC(O)(C)C)C)C)C2C3(CC4)O)C(O)C1
CHEM : Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2.beta.,3.beta.,5.be
ta.,22R)- (9CI)
MOL FOR: C27 H44 O6
MOL WT : 464.65
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 6.39E-015 (Modified Grain method)
Subcooled liquid VP: 1.58E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.1E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.26
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15713 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.08E-014 atm-m3/mole (6.16E-009 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: 1.259E-018 atm-m3/mole (1.276E-013 Pa-m3/mole)
VP: 4.79E-017 mm Hg (source: MPBPVP)
WS: 23.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: -11.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2736
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7813 (months )
Biowin4 (Primary Survey Model) : 2.9297 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3878
Biowin6 (MITI Non-Linear Model): 0.0200
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7684
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): 2.11E-012 Pa (1.58E-014 mm Hg)
Log Koa (Koawin est ): 13.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E+006
Octanol/air (Koa) model: 10.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.8414 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.328E+004 L/kg (MCI method)
Log Koc: 4.727 (MCI method)
Koc : 25.68 L/kg (Kow method)
Log Koc: 1.410 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.991 (BCF = 9.798 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1766 days (HL = 0.06659 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.850 (BCF = 7.078)
Log BAF Arnot-Gobas method (upper trophic) = 0.850 (BAF = 7.078)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 6.08E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.076E+010 hours (8.649E+008 days)
Half-Life from Model Lake : 2.264E+011 hours (9.435E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 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 0.031 1.71 1000
Water 7.9 1.44e+003 1000
Soil 61.1 2.88e+003 1000
Sediment 31 1.3e+004 0
Persistence Time: 2.4e+003 hr