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CAS Number: 89195-47-1

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

2(C)C)C)C)C

CHEM :

MOL FOR: C40 H54 O2

MOL WT : 566.87

------------------------------ 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) = 13.80

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

Boiling Pt (deg C): 628.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 272.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.11E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.48E-011 (Modified Grain method)

Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)

: 7.87E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.308e-010

log Kow used: 13.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6687e-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 : 8.29E-006 atm-m3/mole (8.40E-001 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: 1.922E-004 atm-m3/mole (1.947E+001 Pa-m3/mole)

VP: 1.11E-013 mm Hg (source: MPBPVP)

WS: 4.31E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.80 (KowWin est)

Log Kaw used: -3.470 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.270

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0605

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2651 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5251 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3466

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.3755

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): 7.87E-009 Pa (5.9E-011 mm Hg)

Log Koa (Koawin est ): 17.270

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

Mackay model : 381

Octanol/air (Koa) model: 4.57E+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 = 684.1254 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 689.9394 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 11.257 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 11.162 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 : 3.496E+008 L/kg (MCI method)

Log Koc: 8.544 (MCI method)

Koc : 8.902E+008 L/kg (Kow method)

Log Koc: 8.949 (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 = 0.790 (BCF = 6.169 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.3125 days (HL = 2.053e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)

Log BAF Arnot-Gobas method (upper trophic) = 1.827 (BAF = 67.18)

log Kow used: 13.80 (estimated)

Volatilization from Water:

Henry LC: 8.29E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 170.6 hours (7.108 days)

Half-Life from Model Lake : 2061 hours (85.86 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 0.00236 0.223 1000

Water 6.43 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.0923 3.89e+004 0

Persistence Time: 4.48e+003 hr

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