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CAS Number: 604-33-1
SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)CCCCCCCC=
CCC=CCCCCC
CHEM : Cholest-5-en-3-ol (3.beta.)-, 9,12-octadecadienoate, (Z,Z)-
MOL FOR: C45 H76 O2
MOL WT : 649.11
------------------------------ 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) = 17.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.01E-012 (Modified Grain method)
Subcooled liquid VP: 8.78E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.653e-013
log Kow used: 17.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4911e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.84E-001 atm-m3/mole (7.94E+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: 7.802E-002 atm-m3/mole (7.905E+003 Pa-m3/mole)
VP: 1.51E-014 mm Hg (source: MPBPVP)
WS: 1.65E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.17 (KowWin est)
Log Kaw used: 1.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3533
Biowin2 (Non-Linear Model) : 0.0234
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7790 (months )
Biowin4 (Primary Survey Model) : 3.1024 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1534
Biowin6 (MITI Non-Linear Model): 0.0054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5280
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): 1.17E-009 Pa (8.78E-012 mm Hg)
Log Koa (Koawin est ): 15.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E+003
Octanol/air (Koa) model: 1.13E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.1876 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 266.3876 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.909 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 33.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 47.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.824 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.580 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 11.129 (MCI method)
Koc : 2.274E+010 L/kg (Kow method)
Log Koc: 10.357 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.477E-002 L/mol-sec
Kb Half-Life at pH 8: 1.487 years
Kb Half-Life at pH 7: 14.869 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.3937 days (HL = 2.476e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9215)
log Kow used: 17.17 (estimated)
Volatilization from Water:
Henry LC: 0.784 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.602 hours
Half-Life from Model Lake : 242 hours (10.08 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 0.0131 0.456 1000
Water 13.8 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.0015 1.3e+004 0
Persistence Time: 1.63e+003 hr