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CAS Number: 57-88-5
SMILES : OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : Cholest-5-en-3-ol (3 )-
MOL FOR: C27 H46 O1
MOL WT : 386.67
------------------------------ 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) = 8.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 432.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.39E-005 (Modified Grain method)
MP (exp database): 141.5 deg C
BP (exp database): 360 deg C
Subcooled liquid VP: 2.69E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000359 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0004127
log Kow used: 8.74 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.095 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0036073 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-004 atm-m3/mole (1.69E+001 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: 2.207E-004 atm-m3/mole (2.236E+001 Pa-m3/mole)
VP: 1.79E-007 mm Hg (source: MPBPVP)
WS: 0.000413 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.74 (KowWin est)
Log Kaw used: -2.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3543
Biowin2 (Non-Linear Model) : 0.0081
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0804 (months )
Biowin4 (Primary Survey Model) : 3.1124 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1334
Biowin6 (MITI Non-Linear Model): 0.0124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1876
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): 0.000359 Pa (2.69E-006 mm Hg)
Log Koa (Koawin est ): 10.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00836
Octanol/air (Koa) model: 0.0198
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.232
Mackay model : 0.401
Octanol/air (Koa) model: 0.613
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.3090 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.993 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):
0.316 (Junge-Pankow, Mackay avg)
0.613 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.553E+006 L/kg (MCI method)
Log Koc: 6.191 (MCI method)
Koc : 2.229E+005 L/kg (Kow method)
Log Koc: 5.348 (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 v3.00):
Log BCF from regression-based method = 3.272 (BCF = 1871 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2090 days (HL = 161.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.591 (BCF = 389.9)
Log BAF Arnot-Gobas method (upper trophic) = 6.041 (BAF = 1.1e+006)
log Kow used: 8.74 (estimated)
Volatilization from Water:
Henry LC: 0.000167 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.901 hours
Half-Life from Model Lake : 262 hours (10.92 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0265 1.29 1000
Water 7.92 1.44e+003 1000
Soil 60 2.88e+003 1000
Sediment 32 1.3e+004 0
Persistence Time: 2.33e+003 hr