2,3-Heptanedione
CCCCC(=O)C(=O)C
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
FJPGAMCQJNLTJC-UHFFFAOYSA-N
CSID:54944, http://www.chemspider.com/Chemical-Structure.54944.html (accessed 07:13, Apr 19, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.68 (Adapted Stein & Brown method) Melting Pt (deg C): -5.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.141e+004 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3487.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.621E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -4.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7950 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2143 (weeks ) Biowin4 (Primary Survey Model) : 3.9319 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4799 Biowin6 (MITI Non-Linear Model): 0.5381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 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): 136 Pa (1.02 mm Hg) Log Koa (Koawin est ): 4.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-008 Octanol/air (Koa) model: 1.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-007 Mackay model : 1.76E-006 Octanol/air (Koa) model: 1.44E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7601 E-12 cm3/molecule-sec Half-Life = 1.582 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.796 Log Koc: 0.446 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: 0.14 (estimated) Volatilization from Water: Henry LC: 4.62E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1436 hours (59.83 days) Half-Life from Model Lake : 1.576E+004 hours (656.6 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.73 38 1000 Water 44.6 360 1000 Soil 52.5 720 1000 Sediment 0.0827 3.24e+003 0 Persistence Time: 387 hr
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