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12-Tridecen-2-one
O=C(CCCCCCCCC\C=C)C
InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
UYCZPLKICNDOCL-UHFFFAOYSA-N
CSID:9064118, http://www.chemspider.com/Chemical-Structure.9064118.html (accessed 23:28, Jun 26, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.53 (Adapted Stein & Brown method) Melting Pt (deg C): 24.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0285 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.065 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-004 atm-m3/mole Group Method: 3.97E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.214E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -1.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6609 Biowin2 (Non-Linear Model) : 0.4422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months) Biowin4 (Primary Survey Model) : 3.5423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7095 Biowin6 (MITI Non-Linear Model): 0.8404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3780 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): 3.79 Pa (0.0284 mm Hg) Log Koa (Koawin est ): 6.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E-007 Octanol/air (Koa) model: 3.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.86E-005 Mackay model : 6.34E-005 Octanol/air (Koa) model: 2.65E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3711 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.102 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 945.2 Log Koc: 2.976 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 = 1.795 (BCF = 62.44) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.496 hours Half-Life from Model Lake : 155.6 hours (6.485 days) Removal In Wastewater Treatment: Total removal: 62.05 percent Total biodegradation: 0.50 percent Total sludge adsorption: 55.33 percent Total to Air: 6.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.309 4.88 1000 Water 9.57 900 1000 Soil 82.3 1.8e+003 1000 Sediment 7.87 8.1e+003 0 Persistence Time: 1.04e+003 hr
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