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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

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