6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexanoic acid
CCC(CCC(=O)C)COC(=O)CCCCC(=O)O
InChI=1S/C14H24O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h12H,3-10H2,1-2H3,(H,16,17)
XLMWFRRVVDGMRV-UHFFFAOYSA-N
CSID:131140, http://www.chemspider.com/Chemical-Structure.131140.html (accessed 13:29, Sep 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.47 (Adapted Stein & Brown method) Melting Pt (deg C): 133.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-006 (Modified Grain method) Subcooled liquid VP: 2.91E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 381 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1072.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-012 atm-m3/mole Group Method: 2.74E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.257E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -9.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8716 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0797 (weeks ) Biowin4 (Primary Survey Model) : 4.0471 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8900 Biowin6 (MITI Non-Linear Model): 0.9208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6857 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): 0.00388 Pa (2.91E-005 mm Hg) Log Koa (Koawin est ): 11.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000773 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0272 Mackay model : 0.0583 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7722 E-12 cm3/molecule-sec Half-Life = 0.638 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.653 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.89 Log Koc: 1.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 2.74E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.526E+009 hours (1.469E+008 days) Half-Life from Model Lake : 3.847E+010 hours (1.603E+009 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 5.16e-006 15.3 1000 Water 19.1 360 1000 Soil 80.7 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 748 hr
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