1-Ethoxy-1-oxo-2-propanyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
CONWAEURSVPLRM-UHFFFAOYSA-N
CSID:56077, http://www.chemspider.com/Chemical-Structure.56077.html (accessed 08:54, Mar 29, 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) = 4.92 Log Kow (Exper. database match) = 4.81 Exper. Ref: Nandihalli,UB et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.69 (Adapted Stein & Brown method) Melting Pt (deg C): 177.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-009 (Modified Grain method) Subcooled liquid VP: 2.99E-007 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): 0.0399 log Kow used: 4.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L ( deg C) Exper. Ref: REDDY,KN ET AL (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021883 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: REDDY,KN ET AL (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (exp database) Log Kaw used: -7.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0001 Biowin2 (Non-Linear Model) : 0.0344 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5118 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1684 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1301 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): 3.99E-005 Pa (2.99E-007 mm Hg) Log Koa (Koawin est ): 12.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0753 Octanol/air (Koa) model: 0.676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.731 Mackay model : 0.858 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2063 E-12 cm3/molecule-sec Half-Life = 3.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.544E+004 Log Koc: 4.405 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.147E-001 L/mol-sec Kb Half-Life at pH 8: 37.367 days Kb Half-Life at pH 7: 1.023 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.004 (BCF = 1009) log Kow used: 4.81 (expkow database) Volatilization from Water: Henry LC: 5.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.196E+006 hours (9.149E+004 days) Half-Life from Model Lake : 2.395E+007 hours (9.981E+005 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00382 80.1 1000 Water 3.22 4.32e+003 1000 Soil 86.6 8.64e+003 1000 Sediment 10.2 3.89e+004 0 Persistence Time: 8.98e+003 hr
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