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CAS Number: 32832-01-2
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)c(c(cc(c5
)CL)CL)c5
CHEM : Cholest-5-en-3-ol (3 )-, 2,4-dichlorobenzoate
MOL FOR: C34 H48 CL2 O2
MOL WT : 559.67
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 12.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 552.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.5E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.67E-010 (Modified Grain method)
Subcooled liquid VP: 1.27E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.69E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.379e-009
log Kow used: 12.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5967e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-003 atm-m3/mole (1.20E+002 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: 7.504E-004 atm-m3/mole (7.603E+001 Pa-m3/mole)
VP: 6.5E-012 mm Hg (source: MPBPVP)
WS: 6.38E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.49 (KowWin est)
Log Kaw used: -1.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.807
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0774
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2652 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6317 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1617
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2393
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): 1.69E-007 Pa (1.27E-009 mm Hg)
Log Koa (Koawin est ): 13.807
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.7
Octanol/air (Koa) model: 15.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.4720 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.031 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):
0.999 (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 : 5.001E+008 L/kg (MCI method)
Log Koc: 8.699 (MCI method)
Koc : 5.863E+007 L/kg (Kow method)
Log Koc: 7.768 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.249E-002 L/mol-sec
Kb Half-Life at pH 8: 128.376 days
Kb Half-Life at pH 7: 3.515 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.435 (BCF = 27.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.3459 days (HL = 2218 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.051 (BCF = 1.125)
Log BAF Arnot-Gobas method (upper trophic) = 3.053 (BAF = 1130)
log Kow used: 12.49 (estimated)
Volatilization from Water:
Henry LC: 0.00118 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.588 hours
Half-Life from Model Lake : 237.5 hours (9.896 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0125 1.33 1000
Water 6 4.32e+003 1000
Soil 91.5 8.64e+003 1000
Sediment 2.51 3.89e+004 0
Persistence Time: 4.75e+003 hr