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2-(2-Methoxyethoxy)-5-nitrobenzoic acid
COCCOc1ccc(cc1C(=O)O)[N+](=O)[O-]
InChI=1S/C10H11NO6/c1-16-4-5-17-9-3-2-7(11(14)15)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
FQRWHMDLPLNUQW-UHFFFAOYSA-N
CSID:2007714, http://www.chemspider.com/Chemical-Structure.2007714.html (accessed 06:47, Jun 13, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.53 (Adapted Stein & Brown method) Melting Pt (deg C): 154.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-006 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 1109 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4008.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-013 atm-m3/mole Group Method: 6.58E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.862E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -10.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2891 Biowin2 (Non-Linear Model) : 0.1566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5176 (weeks-months) Biowin4 (Primary Survey Model) : 3.4665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5045 Biowin6 (MITI Non-Linear Model): 0.1255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4945 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): 0.00277 Pa (2.08E-005 mm Hg) Log Koa (Koawin est ): 11.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0376 Mackay model : 0.0796 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3603 E-12 cm3/molecule-sec Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.16 (estimated) Volatilization from Water: Henry LC: 6.58E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.382E+009 hours (5.758E+007 days) Half-Life from Model Lake : 1.508E+010 hours (6.281E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.65e-006 15.7 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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