5-Heptyldihydro-2(3H)-furanone
CCCCCCCC1CCC(=O)O1
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
PHXATPHONSXBIL-UHFFFAOYSA-N
CSID:7428, http://www.chemspider.com/Chemical-Structure.7428.html (accessed 14:57, Apr 18, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.04 (Adapted Stein & Brown method) Melting Pt (deg C): 10.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00409 (Modified Grain method) BP (exp database): 286 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 128.3 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-004 atm-m3/mole Group Method: 3.38E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.730E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -1.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9424 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2305 (weeks ) Biowin4 (Primary Survey Model) : 4.0799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8564 Biowin6 (MITI Non-Linear Model): 0.9303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5660 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): 0.545 Pa (0.00409 mm Hg) Log Koa (Koawin est ): 4.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E-006 Octanol/air (Koa) model: 9.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000199 Mackay model : 0.00044 Octanol/air (Koa) model: 7.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5191 E-12 cm3/molecule-sec Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.5 Log Koc: 2.678 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 = 1.655 (BCF = 45.17) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 0.000338 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.737 hours Half-Life from Model Lake : 154.6 hours (6.441 days) Removal In Wastewater Treatment: Total removal: 18.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 5.66 percent Total to Air: 12.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 20.5 1000 Water 19.9 360 1000 Soil 76.9 720 1000 Sediment 0.373 3.24e+003 0 Persistence Time: 392 hr
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