1,2,3,6,9-Pentachlorooxanthrene
c1cc(c2c(c1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl)Cl
InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)11-10(4)18-7-3-6(15)8(16)9(17)12(7)19-11/h1-3H
NWKWRHSKKNELND-UHFFFAOYSA-N
CSID:49519, http://www.chemspider.com/Chemical-Structure.49519.html (accessed 07:48, Nov 29, 2023)
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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.86 (Adapted Stein & Brown method) Melting Pt (deg C): 159.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-007 (Modified Grain method) Subcooled liquid VP: 9.37E-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): 0.0001526 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-006 atm-m3/mole Group Method: 3.01E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.217E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -3.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0704 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6610 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0978 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1055 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): 0.00125 Pa (9.37E-006 mm Hg) Log Koa (Koawin est ): 11.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0024 Octanol/air (Koa) model: 0.0836 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0798 Mackay model : 0.161 Octanol/air (Koa) model: 0.87 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4877 E-12 cm3/molecule-sec Half-Life = 21.932 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.521E+005 Log Koc: 5.401 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 = 4.037 (BCF = 1.089e+004) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 38.65 hours (1.61 days) Half-Life from Model Lake : 579.9 hours (24.16 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.196 526 1000 Water 0.739 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.7 3.89e+004 0 Persistence Time: 1.16e+004 hr
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