2,6-Dichloro-4-(2,3,4,6-tetrachlorophenoxy)phenol
c1c(cc(c(c1Cl)O)Cl)Oc2c(cc(c(c2Cl)Cl)Cl)Cl
InChI=1S/C12H4Cl6O2/c13-5-3-8(16)12(10(18)9(5)17)20-4-1-6(14)11(19)7(15)2-4/h1-3,19H
QNBDVOMQUCPPDJ-UHFFFAOYSA-N
CSID:84397, http://www.chemspider.com/Chemical-Structure.84397.html (accessed 20:07, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.71 (Adapted Stein & Brown method) Melting Pt (deg C): 179.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-009 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 0.02997 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-009 atm-m3/mole Group Method: 1.31E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.207E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -7.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2863 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0896 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4057 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1355 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6051 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): 3.8E-005 Pa (2.85E-007 mm Hg) Log Koa (Koawin est ): 13.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0789 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.74 Mackay model : 0.863 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7876 E-12 cm3/molecule-sec Half-Life = 13.580 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): 0.802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.497E+004 Log Koc: 4.929 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 = 3.979 (BCF = 9535) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 1.31E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.859E+004 hours (3691 days) Half-Life from Model Lake : 9.666E+005 hours (4.027E+004 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0323 326 1000 Water 0.79 4.32e+003 1000 Soil 53.3 8.64e+003 1000 Sediment 45.8 3.89e+004 0 Persistence Time: 1.37e+004 hr
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