Try beta.chemspider
1,2,3,4,5-pentachloro-6-$l^{1}-oxidanyl-benzene
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O]
InChI=1S/C6Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9
ZRTRFZLVPHGRSA-UHFFFAOYSA-N
CSID:15461288, http://www.chemspider.com/Chemical-Structure.15461288.html (accessed 15:10, Jun 16, 2024)
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) = 4.74 Log Kow (Exper. database match) = 5.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.71 (Adapted Stein & Brown method) Melting Pt (deg C): 106.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-005 (Modified Grain method) MP (exp database): 174 deg C BP (exp database): 309.5 deg C VP (exp database): 1.10E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00327 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.09 log Kow used: 5.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 14 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.051 mg/L Wat Sol (Exper. database match) = 14.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-007 atm-m3/mole Group Method: 2.94E-007 atm-m3/mole Exper Database: 2.45E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.225E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (exp database) Log Kaw used: -5.999 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1755 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6340 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6765 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0149 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0946 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): 0.436 Pa (0.00327 mm Hg) Log Koa (Koawin est ): 11.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E-006 Octanol/air (Koa) model: 0.0323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000248 Mackay model : 0.00055 Octanol/air (Koa) model: 0.721 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5505 E-12 cm3/molecule-sec Half-Life = 19.430 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): 0.000399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.842 (BCF = 695.7) log Kow used: 5.12 (expkow database) Volatilization from Water: Henry LC: 2.45E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.9E+004 hours (1625 days) Half-Life from Model Lake : 4.256E+005 hours (1.773E+004 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0312 466 1000 Water 2.78 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 17.6 3.89e+004 0 Persistence Time: 9.4e+003 hr
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