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CAS Num: 001193-18-6

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

CHEM : 2-Cyclohexen-1-one, 3-methyl-

MOL FOR: C7 H10 O1

MOL WT : 110.16

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.75

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

Boiling Pt (deg C): 177.34 (Adapted Stein & Brown method)

Melting Pt (deg C): -10.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.493 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 65.8 (Mean VP of Antoine & Grain methods)

MP (exp database): -21 deg C

BP (exp database): 201 deg C

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

Water Solubility at 25 deg C (mg/L): 3502

log Kow used: 1.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2283.5 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 : 3.76E-005 atm-m3/mole (3.81E+000 Pa-m3/mole)

Group Method: 3.88E-006 atm-m3/mole (3.93E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.041E-005 atm-m3/mole (2.068E+000 Pa-m3/mole)

VP: 0.493 mm Hg (source: MPBPVP)

WS: 3.5E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.75 (KowWin est)

Log Kaw used: -2.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.563

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7019

Biowin2 (Non-Linear Model) : 0.7294

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9333 (weeks )

Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5679

Biowin6 (MITI Non-Linear Model): 0.7184

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0689

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 60.5 Pa (0.454 mm Hg)

Log Koa (Koawin est ): 4.563

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

Mackay model : 4.96E-008

Octanol/air (Koa) model: 8.97E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.79E-006

Mackay model : 3.96E-006

Octanol/air (Koa) model: 7.18E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.8368 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.513 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):

2.88E-006 (Junge-Pankow, Mackay avg)

7.18E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.88 L/kg (MCI method)

Log Koc: 1.445 (MCI method)

Koc : 122.7 L/kg (Kow method)

Log Koc: 2.089 (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 = 0.820 (BCF = 6.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8300 days (HL = 0.1479 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.750 (BCF = 5.619)

Log BAF Arnot-Gobas method (upper trophic) = 0.750 (BAF = 5.619)

log Kow used: 1.75 (estimated)

Volatilization from Water:

Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 159.4 hours (6.644 days)

Half-Life from Model Lake : 1827 hours (76.14 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.97 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.211 1.67 1000

Water 34.2 360 1000

Soil 65.5 720 1000

Sediment 0.102 3.24e+003 0

Persistence Time: 396 hr

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