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CAS Number: 39899-08-6

SMILES : O=C(C)C(C)=CCCC

CHEM : 3-HEPTEN-2-ONE, 3-METHYL-

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 164.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 360 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 935.8

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 493.82 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 : 1.13E-004 atm-m3/mole (1.15E+001 Pa-m3/mole)

Group Method: 2.03E-004 atm-m3/mole (2.06E+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: 4.791E-004 atm-m3/mole (4.854E+001 Pa-m3/mole)

VP: 2.7 mm Hg (source: MPBPVP)

WS: 936 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -2.335 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.685

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8027

Biowin2 (Non-Linear Model) : 0.9313

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1961 (weeks )

Biowin4 (Primary Survey Model) : 3.9125 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5607

Biowin6 (MITI Non-Linear Model): 0.6596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1338

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): 329 Pa (2.47 mm Hg)

Log Koa (Koawin est ): 4.685

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

Mackay model : 9.11E-009

Octanol/air (Koa) model: 1.19E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.29E-007

Mackay model : 7.29E-007

Octanol/air (Koa) model: 9.51E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 80.9129 E-12 cm3/molecule-sec

Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.586 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.378 Hrs

Fraction sorbed to airborne particulates (phi):

5.29E-007 (Junge-Pankow, Mackay avg)

9.51E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.69 L/kg (MCI method)

Log Koc: 1.650 (MCI method)

Koc : 263.4 L/kg (Kow method)

Log Koc: 2.421 (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 = 1.218 (BCF = 16.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4017 days (HL = 0.3965 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.318 (BCF = 20.78)

Log BAF Arnot-Gobas method (upper trophic) = 1.318 (BAF = 20.78)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 0.000203 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.386 hours

Half-Life from Model Lake : 142 hours (5.919 days)

Removal In Wastewater Treatment:

Total removal: 11.40 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.47 percent

Total to Air: 8.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.272 0.961 1000

Water 32.5 360 1000

Soil 67.1 720 1000

Sediment 0.12 3.24e+003 0

Persistence Time: 279 hr

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