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CAS Number: 434-16-2
SMILES : OC(CCC(C1=CC=C2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : Cholesta-5,7-dien-3-ol, (3.beta.)-
MOL FOR: C27 H44 O1
MOL WT : 384.65
------------------------------ 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) = 8.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.05E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-007 (Modified Grain method)
MP (exp database): 150.5 deg C
Subcooled liquid VP: 1.53E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.03E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0005022
log Kow used: 8.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0048425 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-004 atm-m3/mole (1.43E+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: 8.113E-007 atm-m3/mole (8.220E-002 Pa-m3/mole)
VP: 8.05E-010 mm Hg (source: MPBPVP)
WS: 0.000502 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.65 (KowWin est)
Log Kaw used: -2.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3553
Biowin2 (Non-Linear Model) : 0.0083
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0849 (months )
Biowin4 (Primary Survey Model) : 3.1153 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1134
Biowin6 (MITI Non-Linear Model): 0.0122
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1805
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): 2.04E-006 Pa (1.53E-008 mm Hg)
Log Koa (Koawin est ): 10.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47
Octanol/air (Koa) model: 0.019
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.982
Mackay model : 0.992
Octanol/air (Koa) model: 0.603
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 296.5430 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.970 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
0.603 (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 : 1.987E+005 L/kg (Kow method)
Log Koc: 5.298 (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 = 3.314 (BCF = 2060 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1780 days (HL = 150.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.648 (BCF = 444.4)
Log BAF Arnot-Gobas method (upper trophic) = 6.077 (BAF = 1.195e+006)
log Kow used: 8.65 (estimated)
Volatilization from Water:
Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.15 hours
Half-Life from Model Lake : 275.1 hours (11.46 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 0.00217 0.108 1000
Water 7.32 1.44e+003 1000
Soil 57.1 2.88e+003 1000
Sediment 35.5 1.3e+004 0
Persistence Time: 2.43e+003 hr