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CAS Num: 003240-09-3

SMILES : O=C(CCC(=C)C)C

CHEM : 5-Hexen-2-one, 5-methyl-

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ 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) = 1.65

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

Boiling Pt (deg C): 133.80 (Adapted Stein & Brown method)

Melting Pt (deg C): -52.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.13 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 685 (Mean VP of Antoine & Grain methods)

BP (exp database): 150 deg C

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

Water Solubility at 25 deg C (mg/L): 4177

log Kow used: 1.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6247.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.35E-004 atm-m3/mole (1.37E+001 Pa-m3/mole)

Group Method: 5.23E-005 atm-m3/mole (5.30E+000 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: 1.813E-004 atm-m3/mole (1.837E+001 Pa-m3/mole)

VP: 5.13 mm Hg (source: MPBPVP)

WS: 4.18E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.65 (KowWin est)

Log Kaw used: -2.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.908

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7010

Biowin2 (Non-Linear Model) : 0.7237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9288 (weeks )

Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6082

Biowin6 (MITI Non-Linear Model): 0.7457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1900

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): 629 Pa (4.72 mm Hg)

Log Koa (Koawin est ): 3.908

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

Mackay model : 4.77E-009

Octanol/air (Koa) model: 1.99E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.72E-007

Mackay model : 3.81E-007

Octanol/air (Koa) model: 1.59E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.1422 E-12 cm3/molecule-sec

Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.286 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

2.77E-007 (Junge-Pankow, Mackay avg)

1.59E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.96 L/kg (MCI method)

Log Koc: 1.361 (MCI method)

Koc : 108 L/kg (Kow method)

Log Koc: 2.033 (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 = 0.755 (BCF = 5.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7616 days (HL = 0.1731 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.685 (BCF = 4.838)

Log BAF Arnot-Gobas method (upper trophic) = 0.685 (BAF = 4.838)

log Kow used: 1.65 (estimated)

Volatilization from Water:

Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.94 hours

Half-Life from Model Lake : 229.9 hours (9.581 days)

Removal In Wastewater Treatment:

Total removal: 4.70 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 2.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.703 3.81 1000

Water 35.3 360 1000

Soil 63.9 720 1000

Sediment 0.0986 3.24e+003 0

Persistence Time: 334 hr

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