Try beta.chemspider
1,2,3,4,6-Pentachlorooxanthrene
c1cc2c(c(c1)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
InChI=1S/C12H3Cl5O2/c13-4-2-1-3-5-10(4)19-12-9(17)7(15)6(14)8(16)11(12)18-5/h1-3H
LNWDBNKKBLRAMH-UHFFFAOYSA-N
CSID:44469, http://www.chemspider.com/Chemical-Structure.44469.html (accessed 01:11, May 10, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.28 (Adapted Stein & Brown method) Melting Pt (deg C): 153.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.3E-007 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.08756 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.981E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -2.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2137 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3960 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0774 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4449 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 8.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 4.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.0039 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7418 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.417671 E-17 cm3/molecule-sec Half-Life = 2.744 Days (at 7E11 mol/cm3) Half-Life = 65.851 Hrs Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4366 Log Koc: 3.640 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 = 3.638 (BCF = 4342) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 5.23E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.06 hours Half-Life from Model Lake : 409.9 hours (17.08 days) Removal In Wastewater Treatment: Total removal: 89.74 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.056 8.11 1000 Water 2.19 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 38.4 3.89e+004 0 Persistence Time: 7.1e+003 hr
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