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CAS Number: 15087-24-8

SMILES : O=C(C(C(C1(C)C)CC2)=Cc(cccc3)c3)C12C

CHEM : Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(phenylmethylene)-

MOL FOR: C17 H20 O1

MOL WT : 240.35

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.37

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

Boiling Pt (deg C): 337.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.8E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00507 (Modified Grain method)

Subcooled liquid VP: 0.000259 mm Hg (25 deg C, Mod-Grain method)

: 0.0346 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.6893

log Kow used: 5.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.30424 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 : 1.95E-006 atm-m3/mole (1.98E-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: 1.743E-005 atm-m3/mole (1.767E+000 Pa-m3/mole)

VP: 3.8E-005 mm Hg (source: MPBPVP)

WS: 0.689 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.37 (KowWin est)

Log Kaw used: -4.098 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.468

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4002

Biowin2 (Non-Linear Model) : 0.0755

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2433 (months )

Biowin4 (Primary Survey Model) : 3.1768 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3505

Biowin6 (MITI Non-Linear Model): 0.1480

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9961

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): 0.0345 Pa (0.000259 mm Hg)

Log Koa (Koawin est ): 9.468

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

Mackay model : 8.69E-005

Octanol/air (Koa) model: 0.000721

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00313

Mackay model : 0.0069

Octanol/air (Koa) model: 0.0545

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 85.8821 E-12 cm3/molecule-sec

Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.495 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.00501 (Junge-Pankow, Mackay avg)

0.0545 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7659 L/kg (MCI method)

Log Koc: 3.884 (MCI method)

Koc : 1.233E+004 L/kg (Kow method)

Log Koc: 4.091 (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 v3.00):

Log BCF from regression-based method = 3.212 (BCF = 1630 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7090 days (HL = 5.117 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.394 (BCF = 247.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.396 (BAF = 249.2)

log Kow used: 5.37 (estimated)

Volatilization from Water:

Henry LC: 1.95E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 467.1 hours (19.46 days)

Half-Life from Model Lake : 5225 hours (217.7 days)

Removal In Wastewater Treatment:

Total removal: 86.41 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.67 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0334 1.2 1000

Water 12.6 1.44e+003 1000

Soil 80.1 2.88e+003 1000

Sediment 7.22 1.3e+004 0

Persistence Time: 1.72e+003 hr

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