3-Methylhexanedioic acid
CC(CCC(=O)O)CC(=O)O
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
SYEOWUNSTUDKGM-UHFFFAOYSA-N
CSID:11789, http://www.chemspider.com/Chemical-Structure.11789.html (accessed 01:01, Mar 29, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.80 (Adapted Stein & Brown method) Melting Pt (deg C): 103.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000153 (Modified Grain method) MP (exp database): 101 deg C Subcooled liquid VP: 0.00084 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): 4.767e+004 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.48e+005 mg/L (26 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22554 mg/L Wat Sol (Exper. database match) = 248000.00 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 : 1.27E-011 atm-m3/mole Group Method: 1.38E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.764E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -9.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8167 Biowin2 (Non-Linear Model) : 0.8829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5744 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3878 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6959 Biowin6 (MITI Non-Linear Model): 0.7988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0422 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): 0.112 Pa (0.00084 mm Hg) Log Koa (Koawin est ): 9.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E-005 Octanol/air (Koa) model: 0.00211 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000967 Mackay model : 0.00214 Octanol/air (Koa) model: 0.145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2786 E-12 cm3/molecule-sec Half-Life = 1.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.79 Log Koc: 1.541 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: 0.65 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.369E+008 hours (2.237E+007 days) Half-Life from Model Lake : 5.858E+009 hours (2.441E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.78e-005 35.3 1000 Water 32.8 208 1000 Soil 67.2 416 1000 Sediment 0.059 1.87e+003 0 Persistence Time: 394 hr
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