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6-Octyltetrahydro-2H-pyran-2-one
CCCCCCCCC1CCCC(=O)O1
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3
RZZLMGATMUAJPX-UHFFFAOYSA-N
CSID:99622, http://www.chemspider.com/Chemical-Structure.99622.html (accessed 13:49, Apr 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.16 (Adapted Stein & Brown method) Melting Pt (deg C): 29.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00044 (Modified Grain method) Subcooled liquid VP: 0.000481 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.39 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-003 atm-m3/mole Group Method: 6.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.181E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -1.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9291 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1685 (weeks ) Biowin4 (Primary Survey Model) : 4.0394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8421 Biowin6 (MITI Non-Linear Model): 0.9204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4720 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): 0.0641 Pa (0.000481 mm Hg) Log Koa (Koawin est ): 5.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-005 Octanol/air (Koa) model: 5.02E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00169 Mackay model : 0.00373 Octanol/air (Koa) model: 4.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6727 E-12 cm3/molecule-sec Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.263 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1621 Log Koc: 3.210 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 = 1.411 (BCF = 25.77) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 0.000674 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.753 hours Half-Life from Model Lake : 152.2 hours (6.342 days) Removal In Wastewater Treatment: Total removal: 44.84 percent Total biodegradation: 0.28 percent Total sludge adsorption: 28.97 percent Total to Air: 15.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.91 14.5 1000 Water 16.5 360 1000 Soil 79.3 720 1000 Sediment 2.29 3.24e+003 0 Persistence Time: 425 hr
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