1-(2-Furyl)-1-propanone
CCC(=O)c1ccco1
InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
HCPORNAVHSWTOJ-UHFFFAOYSA-N
CSID:69124, http://www.chemspider.com/Chemical-Structure.69124.html (accessed 19:45, Apr 16, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 174.56 (Adapted Stein & Brown method) Melting Pt (deg C): -5.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07 (Modified Grain method) MP (exp database): 28 deg C Subcooled liquid VP: 1.14 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): 7715 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.265E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -3.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6953 Biowin2 (Non-Linear Model) : 0.6885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9024 (weeks ) Biowin4 (Primary Survey Model) : 3.6464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5350 Biowin6 (MITI Non-Linear Model): 0.6421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1043 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): 152 Pa (1.14 mm Hg) Log Koa (Koawin est ): 4.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-008 Octanol/air (Koa) model: 9.02E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-007 Mackay model : 1.58E-006 Octanol/air (Koa) model: 7.21E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1503 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.4 Log Koc: 1.685 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 = -0.549 (BCF = 0.2823) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.3E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.32 hours (2.138 days) Half-Life from Model Lake : 653.2 hours (27.22 days) Removal In Wastewater Treatment: Total removal: 2.63 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1 6.73 1000 Water 41.3 360 1000 Soil 57.6 720 1000 Sediment 0.0896 3.24e+003 0 Persistence Time: 346 hr
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