This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 17110-51-9
SMILES : O=C(OCCCCCCCCC=CCCCCCCCC)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C
3)(C24)C)C1
CHEM : Cholest-5-en-3-ol (3 )-, 9-octadecenyl carbonate, (Z)-
MOL FOR: C46 H80 O3
MOL WT : 681.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 17.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 664.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32E-013 (Modified Grain method)
Subcooled liquid VP: 1.5E-012 mm Hg (25 deg C, Mod-Grain method)
: 2E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.327e-014
log Kow used: 17.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8115e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.19E+000 atm-m3/mole (4.24E+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: 4.687E-002 atm-m3/mole (4.749E+003 Pa-m3/mole)
VP: 1.74E-015 mm Hg (source: MPBPVP)
WS: 3.33E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.74 (KowWin est)
Log Kaw used: 2.234 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1638
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5680 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8272 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1498
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4748
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): 2E-010 Pa (1.5E-012 mm Hg)
Log Koa (Koawin est ): 15.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E+004
Octanol/air (Koa) model: 787
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 = 200.9878 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 208.5878 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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: 11.342 (MCI method)
Koc : 3.224E+010 L/kg (Kow method)
Log Koc: 10.508 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.1211 days (HL = 1.322e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9009)
log Kow used: 17.74 (estimated)
Volatilization from Water:
Henry LC: 4.19 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.664 hours
Half-Life from Model Lake : 247.9 hours (10.33 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 0.00671 0.656 1000
Water 6.36 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.0003 3.89e+004 0
Persistence Time: 4.54e+003 hr