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CAS Num: 002758-18-1

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

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

MOL FOR: C6 H8 O1

MOL WT : 96.13

------------------------------ 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) = 1.26

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

Boiling Pt (deg C): 153.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.68 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 490 (Mean VP of Antoine & Grain methods)

BP (exp database): 157.5 deg C

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

Water Solubility at 25 deg C (mg/L): 1.015e+004

log Kow used: 1.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4268.5 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 : 2.83E-005 atm-m3/mole (2.87E+000 Pa-m3/mole)

Group Method: 2.74E-006 atm-m3/mole (2.78E-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: 4.586E-005 atm-m3/mole (4.647E+000 Pa-m3/mole)

VP: 3.68 mm Hg (source: MPBPVP)

WS: 1.02E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.26 (KowWin est)

Log Kaw used: -2.937 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7086

Biowin2 (Non-Linear Model) : 0.7669

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9643 (weeks )

Biowin4 (Primary Survey Model) : 3.6868 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5899

Biowin6 (MITI Non-Linear Model): 0.7512

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0511

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): 449 Pa (3.37 mm Hg)

Log Koa (Koawin est ): 4.197

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

Mackay model : 6.68E-009

Octanol/air (Koa) model: 3.86E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.41E-007

Mackay model : 5.34E-007

Octanol/air (Koa) model: 3.09E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.2287 E-12 cm3/molecule-sec

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

Half-Life = 1.580 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):

3.88E-007 (Junge-Pankow, Mackay avg)

3.09E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.3 L/kg (MCI method)

Log Koc: 1.185 (MCI method)

Koc : 65.71 L/kg (Kow method)

Log Koc: 1.818 (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 = 0.496 (BCF = 3.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0413 days (HL = 0.09094 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.371 (BCF = 2.348)

Log BAF Arnot-Gobas method (upper trophic) = 0.371 (BAF = 2.348)

log Kow used: 1.26 (estimated)

Volatilization from Water:

Henry LC: 2.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 210.5 hours (8.771 days)

Half-Life from Model Lake : 2379 hours (99.11 days)

Removal In Wastewater Treatment:

Total removal: 2.07 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.227 1.71 1000

Water 37.8 360 1000

Soil 61.9 720 1000

Sediment 0.0934 3.24e+003 0

Persistence Time: 378 hr

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