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1-(2-Furyl)acetone
CC(=O)Cc1ccco1
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
IQOJTGSBENZIOL-UHFFFAOYSA-N
CSID:198955, http://www.chemspider.com/Chemical-Structure.198955.html (accessed 13:07, Apr 23, 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) = 0.84 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): 0.828 (Modified Grain method) MP (exp database): 29 deg C BP (exp database): 179.5 deg C Subcooled liquid VP: 0.899 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): 1.848e+004 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.319E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -3.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7499 Biowin2 (Non-Linear Model) : 0.7974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8275 (weeks ) Biowin4 (Primary Survey Model) : 3.5779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4299 Biowin6 (MITI Non-Linear Model): 0.5076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0435 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 120 Pa (0.899 mm Hg) Log Koa (Koawin est ): 4.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-008 Octanol/air (Koa) model: 1.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-007 Mackay model : 2E-006 Octanol/air (Koa) model: 8.32E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.4389 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.26 Log Koc: 1.656 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 3.99E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 164.6 hours (6.86 days) Half-Life from Model Lake : 1889 hours (78.72 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.384 2.53 1000 Water 45.5 360 1000 Soil 54 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 340 hr
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