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CAS Number: 6894-38-8

SMILES : CCC=CCC1C(CCC1(=O))CC(=O)O

CHEM :

MOL FOR: C12 H18 O3

MOL WT : 210.28

------------------------------ 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) = 2.47

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

Boiling Pt (deg C): 349.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 113.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00244 (Modified Grain method)

Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)

: 0.0181 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 742.1

log Kow used: 2.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2686.6 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 : 1.38E-009 atm-m3/mole (1.40E-004 Pa-m3/mole)

Group Method: 3.46E-011 atm-m3/mole (3.50E-006 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: 6.823E-009 atm-m3/mole (6.913E-004 Pa-m3/mole)

VP: 1.83E-005 mm Hg (source: MPBPVP)

WS: 742 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.47 (KowWin est)

Log Kaw used: -7.249 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.719

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8354

Biowin2 (Non-Linear Model) : 0.8866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3750 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1768 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6109

Biowin6 (MITI Non-Linear Model): 0.5006

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0035

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): 0.0181 Pa (0.000136 mm Hg)

Log Koa (Koawin est ): 9.719

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

Mackay model : 0.000165

Octanol/air (Koa) model: 0.00129

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00594

Mackay model : 0.0131

Octanol/air (Koa) model: 0.0932

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.6790 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 82.2790 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0095 (Junge-Pankow, Mackay avg)

0.0932 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 37.3 L/kg (MCI method)

Log Koc: 1.572 (MCI method)

Koc : 52.19 L/kg (Kow method)

Log Koc: 1.718 (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) = -0.3486 days (HL = 0.4481 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.430 (BCF = 26.93)

Log BAF Arnot-Gobas method (upper trophic) = 1.430 (BAF = 26.93)

log Kow used: 2.47 (estimated)

Volatilization from Water:

Henry LC: 3.46E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.454E+007 hours (1.022E+006 days)

Half-Life from Model Lake : 2.677E+008 hours (1.115E+007 days)

Removal In Wastewater Treatment:

Total removal: 3.01 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.91 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 0.00108 1.31 1000

Water 23 208 1000

Soil 76.9 416 1000

Sediment 0.0708 1.87e+003 0

Persistence Time: 438 hr

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