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O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O
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Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.45 (Adapted Stein & Brown method) Melting Pt (deg C): 33.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0972 (Modified Grain method) BP (exp database): 221 deg C Subcooled liquid VP: 0.116 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): 62.2 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.006E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -1.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7873 Biowin2 (Non-Linear Model) : 0.8896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7264 (weeks-months) Biowin4 (Primary Survey Model) : 3.4998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3930 Biowin6 (MITI Non-Linear Model): 0.3544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2892 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): 15.5 Pa (0.116 mm Hg) Log Koa (Koawin est ): 5.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-007 Octanol/air (Koa) model: 4.01E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-006 Mackay model : 1.55E-005 Octanol/air (Koa) model: 3.21E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6402 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2668 Log Koc: 3.426 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 = 2.098 (BCF = 125.2) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 0.000639 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.342 hours Half-Life from Model Lake : 126.9 hours (5.289 days) Removal In Wastewater Treatment: Total removal: 33.17 percent Total biodegradation: 0.18 percent Total sludge adsorption: 14.62 percent Total to Air: 18.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.196 2.15 1000 Water 11.2 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 840 hr
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