1,2,3,4-Tetrachloro-5-(2,3-dichlorophenoxy)-6-methoxybenzene
COc1c(c(c(c(c1Cl)Cl)Cl)Cl)Oc2cccc(c2Cl)Cl
InChI=1S/C13H6Cl6O2/c1-20-12-10(18)8(16)9(17)11(19)13(12)21-6-4-2-3-5(14)7(6)15/h2-4H,1H3
SJRYRVZJLHXATO-UHFFFAOYSA-N
CSID:159898, http://www.chemspider.com/Chemical-Structure.159898.html (accessed 12:33, Apr 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.52 (Adapted Stein & Brown method) Melting Pt (deg C): 170.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-008 (Modified Grain method) Subcooled liquid VP: 2.94E-006 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): 0.002141 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-006 atm-m3/mole Group Method: 8.68E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.328E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -4.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2769 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9441 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4229 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0459 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5874 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): 0.000392 Pa (2.94E-006 mm Hg) Log Koa (Koawin est ): 11.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00765 Octanol/air (Koa) model: 0.0755 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.217 Mackay model : 0.38 Octanol/air (Koa) model: 0.858 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7314 E-12 cm3/molecule-sec Half-Life = 6.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.298 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.892E+004 Log Koc: 4.590 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 = 4.594 (BCF = 3.927e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 8.68E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 15.66 hours Half-Life from Model Lake : 340 hours (14.17 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.124 148 1000 Water 0.738 4.32e+003 1000 Soil 45.7 8.64e+003 1000 Sediment 53.5 3.89e+004 0 Persistence Time: 1.2e+004 hr
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