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(E)-(3-Methyl-5-oxo-1,2-oxazol-4(5H)-ylidene)methanolate
O=C/1O\N=C(\C)/C\1=C\[O-]
InChI=1S/C5H5NO3/c1-3-4(2-7)5(8)9-6-3/h2,7H,1H3/p-1/b4-2+
ZERQSEZWCWJXTC-DUXPYHPUSA-M
CSID:10573873, http://www.chemspider.com/Chemical-Structure.10573873.html (accessed 20:49, Jul 1, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.65 (Adapted Stein & Brown method) Melting Pt (deg C): 79.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-005 (Modified Grain method) Subcooled liquid VP: 9.39E-005 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): 1.252e+005 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5054.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.834E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -5.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.9107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0783 (weeks ) Biowin4 (Primary Survey Model) : 3.7938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5018 Biowin6 (MITI Non-Linear Model): 0.4771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8158 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): 0.0125 Pa (9.39E-005 mm Hg) Log Koa (Koawin est ): 5.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 1.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00858 Mackay model : 0.0188 Octanol/air (Koa) model: 1.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7223 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.465 Log Koc: 0.166 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: -0.14 (estimated) Volatilization from Water: Henry LC: 3.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.164E+004 hours (901.8 days) Half-Life from Model Lake : 2.362E+005 hours (9841 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.427 7.93 1000 Water 42.3 360 1000 Soil 57.2 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 454 hr
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