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9-Methyl-2H-chromeno[8,7-d][1,2]oxazol-2-one
Cc1c2c(ccc3c2oc(=O)cc3)on1
InChI=1S/C11H7NO3/c1-6-10-8(15-12-6)4-2-7-3-5-9(13)14-11(7)10/h2-5H,1H3
HURPBQISJXWHLD-UHFFFAOYSA-N
CSID:557632, http://www.chemspider.com/Chemical-Structure.557632.html (accessed 23:46, Apr 24, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.92 (Adapted Stein & Brown method) Melting Pt (deg C): 126.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-006 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 1288 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 397.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.093E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -6.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8806 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8199 (weeks ) Biowin4 (Primary Survey Model) : 3.7179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5276 Biowin6 (MITI Non-Linear Model): 0.4424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2983 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): 0.00735 Pa (5.51E-005 mm Hg) Log Koa (Koawin est ): 8.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000408 Octanol/air (Koa) model: 4.7E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0145 Mackay model : 0.0316 Octanol/air (Koa) model: 0.00375 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5905 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.220 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1485 Log Koc: 3.172 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 = 0.675 (BCF = 4.731) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 7.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+005 hours (4391 days) Half-Life from Model Lake : 1.15E+006 hours (4.791E+004 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.127 5.81 1000 Water 27.1 360 1000 Soil 72.7 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 604 hr
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