Try beta.chemspider
5,5'-Oxybis(4,4-dimethyl-5-oxopentanoic acid)
CC(C)(CCC(=O)O)C(=O)OC(=O)C(C)(C)CCC(=O)O
InChI=1S/C14H22O7/c1-13(2,7-5-9(15)16)11(19)21-12(20)14(3,4)8-6-10(17)18/h5-8H2,1-4H3,(H,15,16)(H,17,18)
GJHVMQFWZDOAEK-UHFFFAOYSA-N
CSID:19970814, http://www.chemspider.com/Chemical-Structure.19970814.html (accessed 04:47, Jun 1, 2024)
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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.85 (Adapted Stein & Brown method) Melting Pt (deg C): 161.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-007 (Modified Grain method) Subcooled liquid VP: 9.38E-006 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): 3739 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.990E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -12.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3811 Biowin2 (Non-Linear Model) : 0.0309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8360 (weeks ) Biowin4 (Primary Survey Model) : 3.8758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5096 Biowin6 (MITI Non-Linear Model): 0.2076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3268 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): 0.00125 Pa (9.38E-006 mm Hg) Log Koa (Koawin est ): 13.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0024 Octanol/air (Koa) model: 3.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0797 Mackay model : 0.161 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2584 E-12 cm3/molecule-sec Half-Life = 1.709 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.88 Log Koc: 1.461 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.334E+001 L/mol-sec Kb Half-Life at pH 8: 8.250 hours Kb Half-Life at pH 7: 3.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 1.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.358E+010 hours (2.232E+009 days) Half-Life from Model Lake : 5.845E+011 hours (2.435E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.69e-007 41 1000 Water 34.2 360 1000 Soil 65.8 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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