Try beta.chemspider
3,3-Dimethylbutanoic acid
CC(C)(C)CC(=O)O
InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
MLMQPDHYNJCQAO-UHFFFAOYSA-N
CSID:13438, http://www.chemspider.com/Chemical-Structure.13438.html (accessed 09:53, May 13, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 187.77 (Adapted Stein & Brown method) Melting Pt (deg C): 21.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.592 (Mean VP of Antoine & Grain methods) MP (exp database): 6.5 deg C BP (exp database): 190 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5670 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26114 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 : 1.70E-006 atm-m3/mole Group Method: 1.41E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.596E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -4.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5810 Biowin2 (Non-Linear Model) : 0.5693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0950 (weeks ) Biowin4 (Primary Survey Model) : 3.9123 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6660 Biowin6 (MITI Non-Linear Model): 0.7674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4759 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): 71.9 Pa (0.539 mm Hg) Log Koa (Koawin est ): 6.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-008 Octanol/air (Koa) model: 3.08E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.51E-006 Mackay model : 3.34E-006 Octanol/air (Koa) model: 2.46E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8835 E-12 cm3/molecule-sec Half-Life = 5.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 68.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.886 Log Koc: 0.689 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: 1.94 (estimated) Volatilization from Water: Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 448.6 hours (18.69 days) Half-Life from Model Lake : 4985 hours (207.7 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.10 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.34 136 1000 Water 30.4 360 1000 Soil 65.2 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 461 hr
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