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CAS Number: 465-42-9

SMILES : CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC

2(C)C)O)C)C)C

CHEM :

MOL FOR: C40 H56 O3

MOL WT : 584.89

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 13.18

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

Boiling Pt (deg C): 668.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 291.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.15E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.87E-017 (Modified Grain method)

Subcooled liquid VP: 1.96E-016 mm Hg (25 deg C, Mod-Grain method)

: 2.61E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.113e-009

log Kow used: 13.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1514e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 2.90E-008 atm-m3/mole (2.94E-003 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: 1.487E-010 atm-m3/mole (1.506E-005 Pa-m3/mole)

VP: 2.15E-019 mm Hg (source: MPBPVP)

WS: 1.11E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.18 (KowWin est)

Log Kaw used: -5.926 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.106

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2416

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5677 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7802 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1905

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.5192

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): 2.61E-014 Pa (1.96E-016 mm Hg)

Log Koa (Koawin est ): 19.106

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

Mackay model : 1.15E+008

Octanol/air (Koa) model: 3.13E+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 = 701.3113 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 707.1254 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 10.981 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 10.891 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 : 1.746E+007 L/kg (MCI method)

Log Koc: 7.242 (MCI method)

Koc : 3.873E+007 L/kg (Kow method)

Log Koc: 7.588 (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 = 1.094 (BCF = 12.42 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.0615 days (HL = 1.152e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9468)

Log BAF Arnot-Gobas method (upper trophic) = 2.435 (BAF = 272.2)

log Kow used: 13.18 (estimated)

Volatilization from Water:

Henry LC: 2.9E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.883E+004 hours (2035 days)

Half-Life from Model Lake : 5.329E+005 hours (2.22E+004 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 0.00233 0.22 1000

Water 6.43 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.0192 3.89e+004 0

Persistence Time: 4.47e+003 hr

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