Ethyl 4-ethoxy-3-nitrobenzoate
CCOc1ccc(cc1[N+](=O)[O-])C(=O)OCC
InChI=1S/C11H13NO5/c1-3-16-10-6-5-8(11(13)17-4-2)7-9(10)12(14)15/h5-7H,3-4H2,1-2H3
OFGXEABLPOGFPA-UHFFFAOYSA-N
CSID:12282908, http://www.chemspider.com/Chemical-Structure.12282908.html (accessed 12:01, Mar 28, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.21 (Adapted Stein & Brown method) Melting Pt (deg C): 112.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000251 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): 53.67 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-008 atm-m3/mole Group Method: 2.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.000E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -6.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6347 Biowin2 (Non-Linear Model) : 0.9687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5830 (weeks-months) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4761 Biowin6 (MITI Non-Linear Model): 0.1472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5784 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): 0.0335 Pa (0.000251 mm Hg) Log Koa (Koawin est ): 8.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-005 Octanol/air (Koa) model: 0.000215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00323 Mackay model : 0.00712 Octanol/air (Koa) model: 0.0169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7039 E-12 cm3/molecule-sec Half-Life = 1.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00517 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 221 Log Koc: 2.344 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.236E-001 L/mol-sec Kb Half-Life at pH 8: 18.936 days Kb Half-Life at pH 7: 189.357 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.386 (BCF = 24.32) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 2.23E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4062 hours (169.3 days) Half-Life from Model Lake : 4.445E+004 hours (1852 days) Removal In Wastewater Treatment: Total removal: 3.87 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.636 29.5 1000 Water 18.8 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.17e+003 hr
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