2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
CCOc1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
OQMBBFQZGJFLBU-UHFFFAOYSA-N
CSID:35974, http://www.chemspider.com/Chemical-Structure.35974.html (accessed 18:34, Oct 4, 2023)
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) = 5.21 Log Kow (Exper. database match) = 4.73 Exper. Ref: Nandihalli,UB et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.75 (Adapted Stein & Brown method) Melting Pt (deg C): 156.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-005 (Modified Grain method) MP (exp database): 84 deg C BP (exp database): 358.2 deg C VP (exp database): 2.48E-07 mm Hg at 25 deg C Subcooled liquid VP: 9.51E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1958 log Kow used: 4.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.116 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010126 mg/L Wat Sol (Exper. database match) = 0.12 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-007 atm-m3/mole Group Method: Incomplete Exper Database: 8.21E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.591E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (exp database) Log Kaw used: -4.474 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1687 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3945 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0036 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0504 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): 0.000127 Pa (9.51E-007 mm Hg) Log Koa (Koawin est ): 9.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 0.000393 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.654 Octanol/air (Koa) model: 0.0305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5297 E-12 cm3/molecule-sec Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.132 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.684E+004 Log Koc: 4.671 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 = 2.942 (BCF = 875.2) log Kow used: 4.73 (expkow database) Volatilization from Water: Henry LC: 8.21E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1358 hours (56.59 days) Half-Life from Model Lake : 1.498E+004 hours (624 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.73 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 0.139 22.3 1000 Water 5.01 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 13.2 3.89e+004 0 Persistence Time: 5.38e+003 hr
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