6-Propyltetrahydro-2H-pyran-2-one
CCCC1CCCC(=O)O1
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
FYTRVXSHONWYNE-UHFFFAOYSA-N
CSID:12252, http://www.chemspider.com/Chemical-Structure.12252.html (accessed 20:26, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.98 (Adapted Stein & Brown method) Melting Pt (deg C): -2.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0273 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3632 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1152.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-004 atm-m3/mole Group Method: 1.20E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.406E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -1.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8540 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0251 (weeks ) Biowin4 (Primary Survey Model) : 3.8715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8037 Biowin6 (MITI Non-Linear Model): 0.9109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6598 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): 3.55 Pa (0.0266 mm Hg) Log Koa (Koawin est ): 3.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E-007 Octanol/air (Koa) model: 7.33E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.06E-005 Mackay model : 6.77E-005 Octanol/air (Koa) model: 5.86E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6074 E-12 cm3/molecule-sec Half-Life = 1.008 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.95 Log Koc: 1.881 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 = 0.520 (BCF = 3.315) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.035 hours Half-Life from Model Lake : 176.7 hours (7.364 days) Removal In Wastewater Treatment: Total removal: 7.63 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 5.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.03 24.2 1000 Water 38 360 1000 Soil 56.8 720 1000 Sediment 0.0951 3.24e+003 0 Persistence Time: 278 hr
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