3-Hydroxy-3-methylpentanedioic acid
CC(CC(=O)O)(CC(=O)O)O
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
NPOAOTPXWNWTSH-UHFFFAOYSA-N
CSID:1600, http://www.chemspider.com/Chemical-Structure.1600.html (accessed 01:52, Jan 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.01 (Adapted Stein & Brown method) Melting Pt (deg C): 119.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 1e+006 log Kow used: -1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 3.48E-016 atm-m3/mole Group Method: 9.96E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.200E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.35 (KowWin est) Log Kaw used: -13.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6318 Biowin2 (Non-Linear Model) : 0.5669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3579 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2315 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7589 Biowin6 (MITI Non-Linear Model): 0.8008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8478 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): 0.00175 Pa (1.31E-005 mm Hg) Log Koa (Koawin est ): 12.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00172 Octanol/air (Koa) model: 0.771 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0584 Mackay model : 0.121 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0206 E-12 cm3/molecule-sec Half-Life = 1.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.35 (estimated) Volatilization from Water: Henry LC: 9.96E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.485E+013 hours (3.119E+012 days) Half-Life from Model Lake : 8.166E+014 hours (3.402E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.75e-010 36.6 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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