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CAS Num: 000141-79-7

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

CHEM : 3-Penten-2-one, 4-methyl-

MOL FOR: C6 H10 O1

MOL WT : 98.15

------------------------------ 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) = 1.37

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

Boiling Pt (deg C): 119.61 (Adapted Stein & Brown method)

Melting Pt (deg C): -64.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 12.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.64E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -59 deg C

BP (exp database): 130 deg C

VP (exp database): 8.21E+00 mm Hg (1.09E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 8035

log Kow used: 1.37 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2.89e+004 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4554.3 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 : 6.42E-005 atm-m3/mole (6.50E+000 Pa-m3/mole)

Group Method: 1.99E-005 atm-m3/mole (2.01E+000 Pa-m3/mole)

Exper Database: 3.67E-05 atm-m3/mole (3.72E+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: 1.977E-004 atm-m3/mole (2.003E+001 Pa-m3/mole)

VP: 12.3 mm Hg (source: MPBPVP)

WS: 8.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.37 (KowWin est)

Log Kaw used: -2.824 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7077

Biowin2 (Non-Linear Model) : 0.7617

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9598 (weeks )

Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5453

Biowin6 (MITI Non-Linear Model): 0.6485

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1320

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): 1.09E+003 Pa (8.21 mm Hg)

Log Koa (Koawin est ): 4.194

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

Mackay model : 2.74E-009

Octanol/air (Koa) model: 3.84E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.9E-008

Mackay model : 2.19E-007

Octanol/air (Koa) model: 3.07E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.5840 E-12 cm3/molecule-sec

Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.633 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):

1.59E-007 (Junge-Pankow, Mackay avg)

3.07E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12.6 L/kg (MCI method)

Log Koc: 1.100 (MCI method)

Koc : 75.59 L/kg (Kow method)

Log Koc: 1.878 (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 = 0.570 (BCF = 3.713 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7142 days (HL = 0.1931 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.484 (BCF = 3.046)

Log BAF Arnot-Gobas method (upper trophic) = 0.484 (BAF = 3.046)

log Kow used: 1.37 (estimated)

Volatilization from Water:

Henry LC: 3.67E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 16.82 hours

Half-Life from Model Lake : 266.5 hours (11.1 days)

Removal In Wastewater Treatment:

Total removal: 3.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 1.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.187 0.969 1000

Water 39.4 360 1000

Soil 60.3 720 1000

Sediment 0.093 3.24e+003 0

Persistence Time: 324 hr

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