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1-sec-Butyl-2-methoxy-3,5-dinitrobenzene
CCC(C)c1cc(cc(c1OC)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C11H14N2O5/c1-4-7(2)9-5-8(12(14)15)6-10(13(16)17)11(9)18-3/h5-7H,4H2,1-3H3
UVYHORVGKZXEMP-UHFFFAOYSA-N
CSID:122275, http://www.chemspider.com/Chemical-Structure.122275.html (accessed 15:36, Jun 16, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.93 (Adapted Stein & Brown method) Melting Pt (deg C): 125.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-006 (Modified Grain method) Subcooled liquid VP: 7.25E-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): 6.883 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: 9.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.528E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2030 Biowin2 (Non-Linear Model) : 0.0577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1652 (months ) Biowin4 (Primary Survey Model) : 3.2728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1669 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1010 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): 0.00967 Pa (7.25E-005 mm Hg) Log Koa (Koawin est ): 9.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00031 Octanol/air (Koa) model: 0.00214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0111 Mackay model : 0.0242 Octanol/air (Koa) model: 0.146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7297 E-12 cm3/molecule-sec Half-Life = 2.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1558 Log Koc: 3.192 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 = 2.115 (BCF = 130.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 9.74E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 960.1 hours (40 days) Half-Life from Model Lake : 1.061E+004 hours (442 days) Removal In Wastewater Treatment: Total removal: 17.26 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.724 54.3 1000 Water 13.2 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 1.71 1.3e+004 0 Persistence Time: 1.77e+003 hr
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