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CAS Num: 065113-95-3


CHEM : 3-Penten-2-one, 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 4.84

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

Boiling Pt (deg C): 270.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0102 (Modified Grain method)

VP (Pa, 25 deg C) : 1.36 (Modified Grain method)

Subcooled liquid VP: 0.016 mm Hg (25 deg C, Mod-Grain method)

: 2.14 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.98

log Kow used: 4.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.3215 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-004 atm-m3/mole (2.87E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 9.293E-004 atm-m3/mole (9.416E+001 Pa-m3/mole)

VP: 0.0102 mm Hg (source: MPBPVP)

WS: 2.98 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.84 (KowWin est)

Log Kaw used: -1.937 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.777

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4722

Biowin2 (Non-Linear Model) : 0.1094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3797

Biowin6 (MITI Non-Linear Model): 0.1813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4895

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.13 Pa (0.016 mm Hg)

Log Koa (Koawin est ): 6.777

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

Mackay model : 1.41E-006

Octanol/air (Koa) model: 1.47E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.08E-005

Mackay model : 0.000112

Octanol/air (Koa) model: 0.000118

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 170.0131 E-12 cm3/molecule-sec

Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.755 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 27.356874 E-17 cm3/molecule-sec

Half-Life = 0.042 Days (at 7E11 mol/cm3)

Half-Life = 1.005 Hrs

Fraction sorbed to airborne particulates (phi):

8.16E-005 (Junge-Pankow, Mackay avg)

0.000118 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1105 L/kg (MCI method)

Log Koc: 3.043 (MCI method)

Koc : 6278 L/kg (Kow method)

Log Koc: 3.798 (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 = 2.861 (BCF = 726.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4995 days (HL = 3.158 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.037 (BCF = 1088)

Log BAF Arnot-Gobas method (upper trophic) = 3.051 (BAF = 1125)

log Kow used: 4.84 (estimated)

Volatilization from Water:

Henry LC: 0.000283 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.437 hours

Half-Life from Model Lake : 168.9 hours (7.036 days)

Removal In Wastewater Treatment:

Total removal: 73.43 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 69.87 percent

Total to Air: 2.95 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0506 0.604 1000

Water 12.5 900 1000

Soil 86.7 1.8e+003 1000

Sediment 0.766 8.1e+003 0

Persistence Time: 875 hr

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