2,3-Dimethylbutanal
CC(C)C(C)C=O
InChI=1S/C6H12O/c1-5(2)6(3)4-7/h4-6H,1-3H3
AKUUEDVRXOZTBF-UHFFFAOYSA-N
CSID:92814, http://www.chemspider.com/Chemical-Structure.92814.html (accessed 03:03, Dec 4, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 104.07 (Adapted Stein & Brown method) Melting Pt (deg C): -78.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 31.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4541 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21645 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: 4.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.113E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -2.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9845 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0001 (weeks ) Biowin4 (Primary Survey Model) : 3.8999 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7254 Biowin6 (MITI Non-Linear Model): 0.9035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3882 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): 3.97E+003 Pa (29.8 mm Hg) Log Koa (Koawin est ): 3.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-010 Octanol/air (Koa) model: 1.27E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.73E-008 Mackay model : 6.04E-008 Octanol/air (Koa) model: 1.02E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9806 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.38E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.03 Log Koc: 1.115 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 = 0.572 (BCF = 3.73) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 0.000445 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.338 hours Half-Life from Model Lake : 109.4 hours (4.559 days) Removal In Wastewater Treatment: Total removal: 18.28 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.67 percent Total to Air: 16.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.15 8.28 1000 Water 45.8 360 1000 Soil 50 720 1000 Sediment 0.119 3.24e+003 0 Persistence Time: 175 hr
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