1-(2-Thienyl)-1-propanone
CCC(=O)c1cccs1
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
MFPZQZZWAMAHOY-UHFFFAOYSA-N
CSID:24390, http://www.chemspider.com/Chemical-Structure.24390.html (accessed 02:37, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.22 (Adapted Stein & Brown method) Melting Pt (deg C): 33.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.107 (Modified Grain method) Subcooled liquid VP: 0.127 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): 1686 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5202.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -3.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6876 Biowin2 (Non-Linear Model) : 0.6376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8669 (weeks ) Biowin4 (Primary Survey Model) : 3.6232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4873 Biowin6 (MITI Non-Linear Model): 0.5302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1043 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): 16.9 Pa (0.127 mm Hg) Log Koa (Koawin est ): 5.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-007 Octanol/air (Koa) model: 8.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-006 Mackay model : 1.42E-005 Octanol/air (Koa) model: 6.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9184 E-12 cm3/molecule-sec Half-Life = 1.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-005 (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 = -0.012 (BCF = 0.9736) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 7.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 99.12 hours (4.13 days) Half-Life from Model Lake : 1181 hours (49.19 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.3 25.9 1000 Water 31.6 360 1000 Soil 66 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 416 hr
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