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CAS Number: 5956-06-9

SMILES : CC1CCC(CC1(=O))(C(C)CC(=O)O)C(=O)C(C)C

CHEM :

MOL FOR: C15 H24 O4

MOL WT : 268.36

------------------------------ 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) = 1.93

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

Boiling Pt (deg C): 384.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.35E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000179 (Modified Grain method)

Subcooled liquid VP: 1.99E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00266 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1047

log Kow used: 1.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9874.6 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.40E-012 atm-m3/mole (1.42E-007 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: 4.553E-010 atm-m3/mole (4.613E-005 Pa-m3/mole)

VP: 1.35E-006 mm Hg (source: MPBPVP)

WS: 1.05E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.93 (KowWin est)

Log Kaw used: -10.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.172

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5222

Biowin2 (Non-Linear Model) : 0.0580

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7137 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4194

Biowin6 (MITI Non-Linear Model): 0.2436

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0397

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): 0.00265 Pa (1.99E-005 mm Hg)

Log Koa (Koawin est ): 12.172

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

Mackay model : 0.00113

Octanol/air (Koa) model: 0.365

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0392

Mackay model : 0.0829

Octanol/air (Koa) model: 0.967

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.3837 E-12 cm3/molecule-sec

Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.687 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0611 (Junge-Pankow, Mackay avg)

0.967 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 17.94 L/kg (MCI method)

Log Koc: 1.254 (MCI method)

Koc : 41.16 L/kg (Kow method)

Log Koc: 1.614 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9875 days (HL = 0.1029 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.854 (BCF = 7.144)

Log BAF Arnot-Gobas method (upper trophic) = 0.854 (BAF = 7.144)

log Kow used: 1.93 (estimated)

Volatilization from Water:

Henry LC: 1.4E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.851E+008 hours (2.855E+007 days)

Half-Life from Model Lake : 7.474E+009 hours (3.114E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.19 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.09 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 1.6e-005 9.37 1000

Water 30.1 900 1000

Soil 69.8 1.8e+003 1000

Sediment 0.0831 8.1e+003 0

Persistence Time: 1.25e+003 hr

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