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CAS Number: 13494-06-9

SMILES : O=C(C(=O)CC1C)C1C

CHEM : 1,2-Cyclopentanedione, 3,4-dimethyl-

MOL FOR: C7 H10 O2

MOL WT : 126.16

------------------------------ 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) = -0.12

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

Boiling Pt (deg C): 219.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.184 (Modified Grain method)

VP (Pa, 25 deg C) : 24.6 (Modified Grain method)

Subcooled liquid VP: 0.19 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.211e+005

log Kow used: -0.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5738.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.03E-007 atm-m3/mole (2.06E-002 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: 2.522E-007 atm-m3/mole (2.556E-002 Pa-m3/mole)

VP: 0.184 mm Hg (source: MPBPVP)

WS: 1.21E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.12 (KowWin est)

Log Kaw used: -5.081 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.961

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6875

Biowin2 (Non-Linear Model) : 0.7716

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9204 (weeks )

Biowin4 (Primary Survey Model) : 3.6657 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3823

Biowin6 (MITI Non-Linear Model): 0.2498

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6358

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): 25.3 Pa (0.19 mm Hg)

Log Koa (Koawin est ): 4.961

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

Mackay model : 1.18E-007

Octanol/air (Koa) model: 2.24E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.28E-006

Mackay model : 9.47E-006

Octanol/air (Koa) model: 1.8E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.2792 E-12 cm3/molecule-sec

Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.032 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.88E-006 (Junge-Pankow, Mackay avg)

1.8E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 2.513 L/kg (Kow method)

Log Koc: 0.400 (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) = -1.2866 days (HL = 0.05169 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9473)

Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9473)

log Kow used: -0.12 (estimated)

Volatilization from Water:

Henry LC: 2.03E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3241 hours (135 days)

Half-Life from Model Lake : 3.545E+004 hours (1477 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.16 12.1 1000

Water 44.7 360 1000

Soil 54.1 720 1000

Sediment 0.0836 3.24e+003 0

Persistence Time: 383 hr

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