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CAS Number: 625-33-2


CHEM : 3-Penten-2-one


MOL WT : 84.12

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

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 v1.67 estimate) = 0.82

Log Kow (Exper. database match) = 0.52

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 102.44 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.3E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 122 deg C

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

Water Solubility at 25 deg C (mg/L): 4.618e+004

log Kow used: 0.52 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8179.2 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 : 4.10E-005 atm-m3/mole (4.15E+000 Pa-m3/mole)

Group Method: 1.34E-005 atm-m3/mole (1.36E+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: 4.146E-005 atm-m3/mole (4.201E+000 Pa-m3/mole)

VP: 17.3 mm Hg (source: MPBPVP)

WS: 4.62E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.52 (exp database)

Log Kaw used: -2.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.296

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7143

Biowin2 (Non-Linear Model) : 0.7960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9908 (weeks )

Biowin4 (Primary Survey Model) : 3.7042 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5928

Biowin6 (MITI Non-Linear Model): 0.7363

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1380

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): 2.15E+003 Pa (16.1 mm Hg)

Log Koa (Koawin est ): 3.296

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

Mackay model : 1.4E-009

Octanol/air (Koa) model: 4.85E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.05E-008

Mackay model : 1.12E-007

Octanol/air (Koa) model: 3.88E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.9980 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 57.8380 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.219 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):

8.11E-008 (Junge-Pankow, Mackay avg)

3.88E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.219 L/kg (MCI method)

Log Koc: 0.915 (MCI method)

Koc : 25.6 L/kg (Kow method)

Log Koc: 1.408 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0851 days (HL = 0.0822 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.065 (BCF = 1.163)

Log BAF Arnot-Gobas method (upper trophic) = 0.065 (BAF = 1.163)

log Kow used: 0.52 (expkow database)

Volatilization from Water:

Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 41.01 hours (1.709 days)

Half-Life from Model Lake : 524.3 hours (21.85 days)

Removal In Wastewater Treatment:

Total removal: 2.59 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.74 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.567 3.62 1000

Water 41.4 360 1000

Soil 58 720 1000

Sediment 0.09 3.24e+003 0

Persistence Time: 344 hr

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