3,3-Dimethylbutanal
CC(C)(C)CC=O
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
LTNUSYNQZJZUSY-UHFFFAOYSA-N
CSID:68812, http://www.chemspider.com/Chemical-Structure.68812.html (accessed 16:36, Apr 18, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.98 (Adapted Stein & Brown method) Melting Pt (deg C): -60.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 25.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4231 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-004 atm-m3/mole Group Method: 2.87E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.912E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -2.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8006 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7880 (weeks ) Biowin4 (Primary Survey Model) : 3.7464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9438 Biowin6 (MITI Non-Linear Model): 0.9632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4117 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): 3.19E+003 Pa (23.9 mm Hg) Log Koa (Koawin est ): 3.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-010 Octanol/air (Koa) model: 1.39E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.4E-008 Mackay model : 7.53E-008 Octanol/air (Koa) model: 1.11E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1234 E-12 cm3/molecule-sec Half-Life = 0.483 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.24 Log Koc: 1.051 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 = 0.599 (BCF = 3.975) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.063 hours Half-Life from Model Lake : 117.3 hours (4.889 days) Removal In Wastewater Treatment: Total removal: 13.62 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 11.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.23 11.6 1000 Water 40.7 360 1000 Soil 54.9 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 214 hr
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