3,3-Dimethyl-2-butanone
CC(=O)C(C)(C)C
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
PJGSXYOJTGTZAV-UHFFFAOYSA-N
CSID:6176, http://www.chemspider.com/Chemical-Structure.6176.html (accessed 02:27, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Log Kow (Exper. database match) = 1.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 95.05 (Adapted Stein & Brown method) Melting Pt (deg C): -60.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods) MP (exp database): -52.5 deg C BP (exp database): 106.1 deg C VP (exp database): 3.15E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.103e+004 log Kow used: 1.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27807 mg/L Wat Sol (Exper. database match) = 19000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-004 atm-m3/mole Group Method: Incomplete Exper Database: 2.18E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.015E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (exp database) Log Kaw used: -2.050 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5228 Biowin2 (Non-Linear Model) : 0.3567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7432 (weeks-months) Biowin4 (Primary Survey Model) : 3.5276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6012 Biowin6 (MITI Non-Linear Model): 0.7200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2083 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.2E+003 Pa (31.5 mm Hg) Log Koa (Koawin est ): 3.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-010 Octanol/air (Koa) model: 4.37E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-008 Mackay model : 5.71E-008 Octanol/air (Koa) model: 3.49E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6932 E-12 cm3/molecule-sec Half-Life = 6.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 75.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.15E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.728 Log Koc: 0.941 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 = 0.224 (BCF = 1.675) log Kow used: 1.20 (expkow database) Volatilization from Water: Henry LC: 0.000218 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.709 hours Half-Life from Model Lake : 124.4 hours (5.183 days) Removal In Wastewater Treatment: Total removal: 11.21 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.67 percent Total to Air: 9.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.6 212 1000 Water 45.5 900 1000 Soil 36.8 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 305 hr
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