1,2,3,4,5-Pentachloro-6-methoxybenzene
COc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
BBABSCYTNHOKOG-UHFFFAOYSA-N
CSID:14993, http://www.chemspider.com/Chemical-Structure.14993.html (accessed 03:11, Apr 18, 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) = 5.30 Log Kow (Exper. database match) = 5.45 Exper. Ref: Opperhuizen,A & Voors,PI (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.85 (Adapted Stein & Brown method) Melting Pt (deg C): 84.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000344 (Modified Grain method) MP (exp database): 107-109 deg C Subcooled liquid VP: 0.00219 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): 0.3535 log Kow used: 5.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-005 atm-m3/mole Group Method: 1.94E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.590E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (exp database) Log Kaw used: -2.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1661 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4885 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6937 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1046 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0768 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): 0.292 Pa (0.00219 mm Hg) Log Koa (Koawin est ): 7.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-005 Octanol/air (Koa) model: 2.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000371 Mackay model : 0.000821 Octanol/air (Koa) model: 0.0019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0945 E-12 cm3/molecule-sec Half-Life = 9.773 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 117.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000596 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1485 Log Koc: 3.172 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 = 3.496 (BCF = 3137) log Kow used: 5.45 (expkow database) Volatilization from Water: Henry LC: 0.00194 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.214 hours Half-Life from Model Lake : 164.6 hours (6.856 days) Removal In Wastewater Treatment: Total removal: 88.89 percent Total biodegradation: 0.68 percent Total sludge adsorption: 83.56 percent Total to Air: 4.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.75 235 1000 Water 1.79 4.32e+003 1000 Soil 75.1 8.64e+003 1000 Sediment 22.4 3.89e+004 0 Persistence Time: 5.36e+003 hr
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