5-Propyldihydro-2(3H)-furanone
CCCC1CCC(=O)O1
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
VLSVVMPLPMNWBH-UHFFFAOYSA-N
CSID:7456, http://www.chemspider.com/Chemical-Structure.7456.html (accessed 23:42, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.34 (Adapted Stein & Brown method) Melting Pt (deg C): -11.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0768 (Mean VP of Antoine & Grain methods) BP (exp database): 84-85 @ 5 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.088e+004 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2224.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-004 atm-m3/mole Group Method: 8.48E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.190E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -2.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0561 (weeks ) Biowin4 (Primary Survey Model) : 3.8918 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8257 Biowin6 (MITI Non-Linear Model): 0.9237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7798 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): 9.67 Pa (0.0725 mm Hg) Log Koa (Koawin est ): 3.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E-007 Octanol/air (Koa) model: 3.08E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-005 Mackay model : 2.48E-005 Octanol/air (Koa) model: 2.46E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8669 E-12 cm3/molecule-sec Half-Life = 1.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.18 Log Koc: 1.615 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 = 0.142 (BCF = 1.388) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 8.48E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.972 hours Half-Life from Model Lake : 192.8 hours (8.033 days) Removal In Wastewater Treatment: Total removal: 6.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 4.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.83 37.4 1000 Water 43.5 360 1000 Soil 49.6 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 270 hr
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