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6-Hydroxy-3-nitro-2H-chromen-2-one
C1=CC2=C(C=C1O)C=C(C(=O)O2)[N+](=O)[O-]
InChI=1S/C9H5NO5/c11-6-1-2-8-5(3-6)4-7(10(13)14)9(12)15-8/h1-4,11H
GYCMERREXDAHAG-UHFFFAOYSA-N
CSID:8257289, http://www.chemspider.com/Chemical-Structure.8257289.html (accessed 17:25, May 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.66 (Adapted Stein & Brown method) Melting Pt (deg C): 148.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 3.7E-006 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): 5661 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60801 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.822E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -10.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.8175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5347 Biowin6 (MITI Non-Linear Model): 0.4673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7288 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): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 11.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3674 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.371 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec Half-Life = 5.457 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.6 Log Koc: 2.445 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 = 0.239 (BCF = 1.734) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 9.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.27E+008 hours (3.863E+007 days) Half-Life from Model Lake : 1.011E+010 hours (4.214E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.5e-005 8.19 1000 Water 32.5 360 1000 Soil 67.4 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 625 hr
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