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CAS Number: 51847-79-1

SMILES : CC(=O)C=CC1CCC1(C)C

CHEM :

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.98

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

Boiling Pt (deg C): 199.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.52 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 69.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 211.8

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 120.65 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 : 7.44E-005 atm-m3/mole (7.54E+000 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: 4.918E-004 atm-m3/mole (4.983E+001 Pa-m3/mole)

VP: 0.52 mm Hg (source: MPBPVP)

WS: 212 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -2.517 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.497

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4980

Biowin2 (Non-Linear Model) : 0.2093

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5101

Biowin6 (MITI Non-Linear Model): 0.4556

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4764

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): 63.7 Pa (0.478 mm Hg)

Log Koa (Koawin est ): 5.497

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

Mackay model : 4.71E-008

Octanol/air (Koa) model: 7.71E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.7E-006

Mackay model : 3.77E-006

Octanol/air (Koa) model: 6.17E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.8097 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 59.6497 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.430 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.152 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]

Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.73E-006 (Junge-Pankow, Mackay avg)

6.17E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 122.6 L/kg (MCI method)

Log Koc: 2.089 (MCI method)

Koc : 587.5 L/kg (Kow method)

Log Koc: 2.769 (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 = 1.633 (BCF = 42.93 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3522 days (HL = 0.4445 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.8)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 7.44E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 10.97 hours

Half-Life from Model Lake : 223.1 hours (9.297 days)

Removal In Wastewater Treatment:

Total removal: 9.01 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.28 percent

Total to Air: 3.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.342 3.82 1000

Water 21.5 900 1000

Soil 78 1.8e+003 1000

Sediment 0.169 8.1e+003 0

Persistence Time: 749 hr

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