2-(2-Methyl-2-propanyl)-4,6-dinitrophenol
CC(C)(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
IIPZYDQGBIWLBU-UHFFFAOYSA-N
CSID:14274, http://www.chemspider.com/Chemical-Structure.14274.html (accessed 13:50, Mar 19, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.51 (Adapted Stein & Brown method) Melting Pt (deg C): 139.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method) MP (exp database): 126 deg C Subcooled liquid VP: 1.24E-005 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): 21.05 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.5 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.374 mg/L Wat Sol (Exper. database match) = 4.50 Exper. Ref: TOMLIN,C (1997); pH 5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-008 atm-m3/mole Group Method: 9.96E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.832E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -5.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0450 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1734 (months ) Biowin4 (Primary Survey Model) : 3.1707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2282 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2751 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 9.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 0.000367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.0285 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6644 E-12 cm3/molecule-sec Half-Life = 16.098 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2650 Log Koc: 3.423 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 = 1.649 (BCF = 44.59) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+004 hours (530.4 days) Half-Life from Model Lake : 1.39E+005 hours (5791 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.273 386 1000 Water 9.83 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.2 1.3e+004 0 Persistence Time: 2.55e+003 hr
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