Dimethylmalonic acid
CC(C)(C(=O)O)C(=O)O
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
OREAFAJWWJHCOT-UHFFFAOYSA-N
CSID:11195, http://www.chemspider.com/Chemical-Structure.11195.html (accessed 20:36, Sep 30, 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) = -0.37 Log Kow (Exper. database match) = 0.39 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.42 (Adapted Stein & Brown method) Melting Pt (deg C): 86.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-005 (Modified Grain method) MP (exp database): 192 dec deg C Subcooled liquid VP: 0.00548 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): 1.04e+005 log Kow used: 0.39 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9e+004 mg/L (13 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2401e+005 mg/L Wat Sol (Exper. database match) = 90000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.621E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (exp database) Log Kaw used: -9.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6461 Biowin2 (Non-Linear Model) : 0.6672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4243 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2748 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7499 Biowin6 (MITI Non-Linear Model): 0.8051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7163 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): 0.731 Pa (0.00548 mm Hg) Log Koa (Koawin est ): 9.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E-006 Octanol/air (Koa) model: 0.00205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000148 Mackay model : 0.000328 Octanol/air (Koa) model: 0.141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3746 E-12 cm3/molecule-sec Half-Life = 7.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 93.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.689 Log Koc: 0.939 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: 0.39 (expkow database) Volatilization from Water: Henry LC: 7.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.373E+007 hours (3.905E+006 days) Half-Life from Model Lake : 1.022E+009 hours (4.26E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000251 187 1000 Water 33.5 208 1000 Soil 66.5 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 391 hr
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