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CAS Number: 1249-81-6
SMILES : SC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : Cholest-5-ene-3-thiol, (3.beta.)-
MOL FOR: C27 H46 S1
MOL WT : 402.73
------------------------------ 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) = 10.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.66E-006 (Modified Grain method)
Subcooled liquid VP: 1.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.361e-006
log Kow used: 10.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8586e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-001 atm-m3/mole (1.64E+004 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: 4.157E-003 atm-m3/mole (4.212E+002 Pa-m3/mole)
VP: 4.99E-008 mm Hg (source: MPBPVP)
WS: 6.36E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.15 (KowWin est)
Log Kaw used: 0.821 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.329
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1880
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8850 (months )
Biowin4 (Primary Survey Model) : 2.9598 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0756
Biowin6 (MITI Non-Linear Model): 0.0029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3203
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): 0.000169 Pa (1.27E-006 mm Hg)
Log Koa (Koawin est ): 9.329
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0177
Octanol/air (Koa) model: 0.000524
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.39
Mackay model : 0.586
Octanol/air (Koa) model: 0.0402
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.2896 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.736 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):
0.488 (Junge-Pankow, Mackay avg)
0.0402 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.228E+007 L/kg (MCI method)
Log Koc: 7.509 (MCI method)
Koc : 6.438E+008 L/kg (Kow method)
Log Koc: 8.809 (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 = 2.582 (BCF = 381.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6623 days (HL = 459.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.506 (BCF = 32.09)
Log BAF Arnot-Gobas method (upper trophic) = 5.113 (BAF = 1.298e+005)
log Kow used: 10.15 (estimated)
Volatilization from Water:
Henry LC: 0.162 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.055 hours
Half-Life from Model Lake : 190.7 hours (7.945 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0218 1.06 1000
Water 8.53 1.44e+003 1000
Soil 62.2 2.88e+003 1000
Sediment 29.2 1.3e+004 0
Persistence Time: 2.26e+003 hr