2,5-Hexanedione
CC(=O)CCC(=O)C
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
OJVAMHKKJGICOG-UHFFFAOYSA-N
CSID:7744, http://www.chemspider.com/Chemical-Structure.7744.html (accessed 04:20, Apr 20, 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) = -0.81 Log Kow (Exper. database match) = -0.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 162.59 (Adapted Stein & Brown method) Melting Pt (deg C): -17.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.688 (Mean VP of Antoine & Grain methods) MP (exp database): -5.5 deg C BP (exp database): 194 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.791e+005 log Kow used: -0.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0516e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-008 atm-m3/mole Group Method: 7.39E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.770E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (exp database) Log Kaw used: -5.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.6182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9020 (weeks ) Biowin4 (Primary Survey Model) : 3.6386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7077 Biowin6 (MITI Non-Linear Model): 0.8576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0549 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): 84 Pa (0.63 mm Hg) Log Koa (Koawin est ): 5.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E-008 Octanol/air (Koa) model: 7.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.29E-006 Mackay model : 2.86E-006 Octanol/air (Koa) model: 5.82E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6679 E-12 cm3/molecule-sec Half-Life = 1.887 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.138 Log Koc: 0.056 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: -0.27 (expkow database) Volatilization from Water: Henry LC: 7.39E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.465E+004 hours (3527 days) Half-Life from Model Lake : 9.235E+005 hours (3.848E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.166 36 1000 Water 39.1 360 1000 Soil 60.6 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 563 hr
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