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CAS Number: 471-01-2

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

CHEM : 3-CYCLOHEXEN-1-ONE, 3,5,5-TRIMETHYL-

MOL FOR: C9 H14 O1

MOL WT : 138.21

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

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) = 2.33

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

Boiling Pt (deg C): 201.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.483 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 64.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 873.3

log Kow used: 2.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3268.8 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 : 1.24E-004 atm-m3/mole (1.26E+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: 1.006E-004 atm-m3/mole (1.019E+001 Pa-m3/mole)

VP: 0.483 mm Hg (source: MPBPVP)

WS: 873 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.33 (KowWin est)

Log Kaw used: -2.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.625

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5046

Biowin2 (Non-Linear Model) : 0.2441

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5332

Biowin6 (MITI Non-Linear Model): 0.5813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4423

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): 59.3 Pa (0.445 mm Hg)

Log Koa (Koawin est ): 4.625

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

Mackay model : 5.06E-008

Octanol/air (Koa) model: 1.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.83E-006

Mackay model : 4.04E-006

Octanol/air (Koa) model: 8.28E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 88.9327 E-12 cm3/molecule-sec

Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.443 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):

2.94E-006 (Junge-Pankow, Mackay avg)

8.28E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 65.15 L/kg (MCI method)

Log Koc: 1.814 (MCI method)

Koc : 256.7 L/kg (Kow method)

Log Koc: 2.409 (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 = 1.204 (BCF = 15.99 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6274 days (HL = 0.2358 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.256 (BCF = 18.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.256 (BAF = 18.02)

log Kow used: 2.33 (estimated)

Volatilization from Water:

Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.751 hours

Half-Life from Model Lake : 172.2 hours (7.176 days)

Removal In Wastewater Treatment:

Total removal: 8.42 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.48 percent

Total to Air: 5.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.238 1.63 1000

Water 26.6 900 1000

Soil 73 1.8e+003 1000

Sediment 0.134 8.1e+003 0

Persistence Time: 559 hr

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