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CAS Number: 22554-56-9

SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C

(C)C)C)C

CHEM :

MOL FOR: C51 H92 O2

MOL WT : 737.30

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 20.47

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 690.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 301.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.4E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 3.2E-014 (Modified Grain method)

Subcooled liquid VP: 2.96E-013 mm Hg (25 deg C, Mod-Grain method)

: 3.94E-011 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.467e-017

log Kow used: 20.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.373e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.55E+000 atm-m3/mole (5.62E+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: 1.500E+001 atm-m3/mole (1.520E+006 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 6.47E-017 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 20.47 (KowWin est)

Log Kaw used: 2.356 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3113

Biowin2 (Non-Linear Model) : 0.0068

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5841 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.9751 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2113

Biowin6 (MITI Non-Linear Model): 0.0107

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2714

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): 3.95E-011 Pa (2.96E-013 mm Hg)

Log Koa (Koawin est ): 18.114

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.6E+004

Octanol/air (Koa) model: 3.19E+005

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 = 154.2126 E-12 cm3/molecule-sec

Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.832 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):

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: 12.666 (MCI method)

Koc : 1.521E+012 L/kg (Kow method)

Log Koc: 12.182 (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) = 5.0347 days (HL = 1.083e+005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 20.47 (estimated)

Volatilization from Water:

Henry LC: 5.55 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.771 hours

Half-Life from Model Lake : 257.9 hours (10.75 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 0.0113 1.15 1000

Water 6.27 4.32e+003 1000

Soil 93.7 8.64e+003 1000

Sediment 5.51e-007 3.89e+004 0

Persistence Time: 4.61e+003 hr

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