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8-Pentadecanone
CCCCCCCC(=O)CCCCCCC
InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
PQYGSSYFJIJDFK-UHFFFAOYSA-N
CSID:12609, http://www.chemspider.com/Chemical-Structure.12609.html (accessed 22:00, Apr 23, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.95 (Adapted Stein & Brown method) Melting Pt (deg C): 46.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00387 (Modified Grain method) MP (exp database): 43 deg C BP (exp database): 291 deg C VP (exp database): 4.04E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000609 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4683 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-003 atm-m3/mole Group Method: 2.50E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.462E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -1.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8634 Biowin2 (Non-Linear Model) : 0.9538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2730 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7501 Biowin6 (MITI Non-Linear Model): 0.8824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0385 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): 0.0812 Pa (0.000609 mm Hg) Log Koa (Koawin est ): 6.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E-005 Octanol/air (Koa) model: 1.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00133 Mackay model : 0.00295 Octanol/air (Koa) model: 0.000148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7945 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3369 Log Koc: 3.527 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 = 2.657 (BCF = 453.7) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 0.0025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.888 hours Half-Life from Model Lake : 146.8 hours (6.115 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.70 percent Total sludge adsorption: 86.38 percent Total to Air: 3.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.6 11.8 1000 Water 12.5 208 1000 Soil 53.1 416 1000 Sediment 32.8 1.87e+003 0 Persistence Time: 377 hr
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