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CAS Number: 4056-69-3

SMILES : O=C(CC1C)C(C1(=O))C(=O)C

CHEM : 1,3-CYCLOPENTANEDIONE, 2-ACETYL-4-METHYL-

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.31

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

Boiling Pt (deg C): 271.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00656 (Modified Grain method)

VP (Pa, 25 deg C) : 0.874 (Modified Grain method)

Subcooled liquid VP: 0.0149 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5514

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.31E-011 atm-m3/mole (1.33E-006 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: 2.413E-007 atm-m3/mole (2.445E-002 Pa-m3/mole)

VP: 0.00656 mm Hg (source: MPBPVP)

WS: 5.51E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -9.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.581

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6946

Biowin2 (Non-Linear Model) : 0.3683

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7910 (weeks )

Biowin4 (Primary Survey Model) : 3.5587 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6521

Biowin6 (MITI Non-Linear Model): 0.6438

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5398

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): 1.99 Pa (0.0149 mm Hg)

Log Koa (Koawin est ): 10.581

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

Mackay model : 1.51E-006

Octanol/air (Koa) model: 0.00935

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.45E-005

Mackay model : 0.000121

Octanol/air (Koa) model: 0.428

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.5363 E-12 cm3/molecule-sec

Half-Life = 1.636 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.637 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.77E-005 (Junge-Pankow, Mackay avg)

0.428 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 109.9 L/kg (Kow method)

Log Koc: 2.041 (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 = 0.532 (BCF = 3.408 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4578 days (HL = 0.03485 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.316 (BCF = 2.069)

Log BAF Arnot-Gobas method (upper trophic) = 0.316 (BAF = 2.069)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.549E+007 hours (2.312E+006 days)

Half-Life from Model Lake : 6.054E+008 hours (2.522E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.000279 39.3 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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