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3-(2-Thienyl)-1-propene-1,3-dione
O=C(\C=C=O)c1sccc1
InChI=1S/C7H4O2S/c8-4-3-6(9)7-2-1-5-10-7/h1-3,5H
WIRLZLLKEMBURU-UHFFFAOYSA-N
CSID:8829756, http://www.chemspider.com/Chemical-Structure.8829756.html (accessed 16:20, May 14, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.17 (Adapted Stein & Brown method) Melting Pt (deg C): 33.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.118 (Modified Grain method) Subcooled liquid VP: 0.141 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): 6.595e+004 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.582E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6819 Biowin2 (Non-Linear Model) : 0.5975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8404 (weeks ) Biowin4 (Primary Survey Model) : 3.6060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4080 Biowin6 (MITI Non-Linear Model): 0.3441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0844 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): 18.8 Pa (0.141 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-006 Mackay model : 1.28E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1025 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.282 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.054 Log Koc: 0.485 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: 0.06 (estimated) Volatilization from Water: Henry LC: 3.58E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2017 hours (84.05 days) Half-Life from Model Lake : 2.211E+004 hours (921.3 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.825 6.55 1000 Water 46.8 360 1000 Soil 52.2 720 1000 Sediment 0.0866 3.24e+003 0 Persistence Time: 354 hr
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