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Methyl (2-nitrophenyl)acetate
COC(=O)Cc1ccccc1[N+](=O)[O-]
InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
SWMFAAPTSMVULA-UHFFFAOYSA-N
CSID:453994, http://www.chemspider.com/Chemical-Structure.453994.html (accessed 08:57, Jun 5, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method) Melting Pt (deg C): 80.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000665 (Modified Grain method) Subcooled liquid VP: 0.00226 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): 451 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 438.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.787E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -5.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5784 Biowin2 (Non-Linear Model) : 0.9157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6636 (weeks-months) Biowin4 (Primary Survey Model) : 3.6182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2652 Biowin6 (MITI Non-Linear Model): 0.0635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2108 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 7.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 8.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.000682 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9113 E-12 cm3/molecule-sec Half-Life = 11.737 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.9 Log Koc: 2.217 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.762 (BCF = 5.78) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 5.59E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+004 hours (609.7 days) Half-Life from Model Lake : 1.598E+005 hours (6657 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.488 282 1000 Water 26.1 900 1000 Soil 73.4 1.8e+003 1000 Sediment 0.0901 8.1e+003 0 Persistence Time: 1.24e+003 hr
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