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CAS Number: 7044-42-0

SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C

)C)O)C)C)C

CHEM :

MOL FOR: C40 H56 O2

MOL WT : 568.89

------------------------------ 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) = 14.32

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

Boiling Pt (deg C): 632.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 274.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.54E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 3.39E-015 (Modified Grain method)

Subcooled liquid VP: 1.42E-014 mm Hg (25 deg C, Mod-Grain method)

: 1.89E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.948e-010

log Kow used: 14.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6889e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 7.94E-007 atm-m3/mole (8.05E-002 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: 3.843E-008 atm-m3/mole (3.893E-003 Pa-m3/mole)

VP: 2.54E-017 mm Hg (source: MPBPVP)

WS: 4.95E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.32 (KowWin est)

Log Kaw used: -4.489 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.809

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0905

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4431 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.6739 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2967

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.8114

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): 1.89E-012 Pa (1.42E-014 mm Hg)

Log Koa (Koawin est ): 18.809

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

Mackay model : 1.58E+006

Octanol/air (Koa) model: 1.58E+006

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 = 692.3118 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 698.1258 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 11.124 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 11.031 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.105000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 50.192497 E-17 cm3/molecule-sec [Trans-]

Half-Life = 32.936 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 32.878 Min (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 : 2.263E+008 L/kg (MCI method)

Log Koc: 8.355 (MCI method)

Koc : 4.267E+008 L/kg (Kow method)

Log Koc: 8.630 (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 = 0.540 (BCF = 3.464 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.5956 days (HL = 3.941e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8971)

Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.56)

log Kow used: 14.32 (estimated)

Volatilization from Water:

Henry LC: 7.94E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1761 hours (73.38 days)

Half-Life from Model Lake : 1.941E+004 hours (808.9 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 0.00235 0.221 1000

Water 6.43 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.0181 3.89e+004 0

Persistence Time: 4.47e+003 hr

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