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CAS Number: 94662-96-1

SMILES : CC1CCC2(CCC3(C(=CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)O)C)C2C1C)C)C(=O)O

CHEM :

MOL FOR: C30 H46 O4

MOL WT : 470.70

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

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 5.87

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

Boiling Pt (deg C): 560.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 240.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.53E-012 (Modified Grain method)

Subcooled liquid VP: 2.49E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.32E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.08609

log Kow used: 5.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4702 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.69E-013 atm-m3/mole (3.74E-008 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: 8.273E-014 atm-m3/mole (8.383E-009 Pa-m3/mole)

VP: 1.15E-014 mm Hg (source: MPBPVP)

WS: 0.0861 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.87 (KowWin est)

Log Kaw used: -10.821 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.691

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1579

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6005 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8942 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3515

Biowin6 (MITI Non-Linear Model): 0.0080

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.2614

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): 3.32E-010 Pa (2.49E-012 mm Hg)

Log Koa (Koawin est ): 16.691

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

Mackay model : 9.04E+003

Octanol/air (Koa) model: 1.21E+004

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 = 137.1476 E-12 cm3/molecule-sec

Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.936 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 : 5.01E+004 L/kg (MCI method)

Log Koc: 4.700 (MCI method)

Koc : 1537 L/kg (Kow method)

Log Koc: 3.187 (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 v3.01):

Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.8769 days (HL = 75.32 days)

Log BCF Arnot-Gobas method (upper trophic) = 4.067 (BCF = 1.166e+004)

Log BAF Arnot-Gobas method (upper trophic) = 5.618 (BAF = 4.151e+005)

log Kow used: 5.87 (estimated)

Volatilization from Water:

Henry LC: 3.69E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.442E+009 hours (1.434E+008 days)

Half-Life from Model Lake : 3.755E+010 hours (1.565E+009 days)

Removal In Wastewater Treatment:

Total removal: 91.51 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.75 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 0.00908 1.25 1000

Water 4.05 4.32e+003 1000

Soil 72.8 8.64e+003 1000

Sediment 23.2 3.89e+004 0

Persistence Time: 6.04e+003 hr

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