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CAS Number: 910-31-6
SMILES : C(C(C(C(C(C(C(C1)C(CCCC(C)C)C)(C2)C)C1)C3)C2)(CCC4CL)C)(=C3)C4
CHEM : Cholest-5-ene, 3-chloro-, (3 )-
MOL FOR: C27 H45 CL1
MOL WT : 405.11
------------------------------ 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) = 10.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-005 (Modified Grain method)
Subcooled liquid VP: 3.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000408 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.34e-006
log Kow used: 10.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8864e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E+000 atm-m3/mole (1.63E+005 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: 2.378E-002 atm-m3/mole (2.409E+003 Pa-m3/mole)
VP: 1.49E-007 mm Hg (source: MPBPVP)
WS: 3.34E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.46 (KowWin est)
Log Kaw used: 1.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0754
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7065 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8558 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0816
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3350
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): 0.000408 Pa (3.06E-006 mm Hg)
Log Koa (Koawin est ): 8.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00735
Octanol/air (Koa) model: 0.000108
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.21
Mackay model : 0.37
Octanol/air (Koa) model: 0.00854
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.1996 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.086 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):
0.29 (Junge-Pankow, Mackay avg)
0.00854 (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 : 1.196E+009 L/kg (Kow method)
Log Koc: 9.078 (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 = 2.430 (BCF = 269.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1123 days (HL = 1295 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.364 (BCF = 23.1)
Log BAF Arnot-Gobas method (upper trophic) = 5.021 (BAF = 1.049e+005)
log Kow used: 10.46 (estimated)
Volatilization from Water:
Henry LC: 1.61 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.055 hours
Half-Life from Model Lake : 191.2 hours (7.966 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0146 1.37 1000
Water 5.48 4.32e+003 1000
Soil 79.1 8.64e+003 1000
Sediment 15.4 3.89e+004 0
Persistence Time: 4.81e+003 hr