Try beta.chemspider
2,3,4,5-Tetrachlorobenzyl hydroperoxide
Clc1c(cc(Cl)c(Cl)c1Cl)COO
InChI=1S/C7H4Cl4O2/c8-4-1-3(2-13-12)5(9)7(11)6(4)10/h1,12H,2H2
KZZSMEMOJWNUDW-UHFFFAOYSA-N
CSID:8834466, http://www.chemspider.com/Chemical-Structure.8834466.html (accessed 17:12, Jul 1, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.95 (Adapted Stein & Brown method) Melting Pt (deg C): 104.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000118 (Modified Grain method) Subcooled liquid VP: 0.000709 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): 10.21 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.983E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -5.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1068 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7940 (months ) Biowin4 (Primary Survey Model) : 2.8085 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8758 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): 0.0945 Pa (0.000709 mm Hg) Log Koa (Koawin est ): 9.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E-005 Octanol/air (Koa) model: 0.000262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00114 Mackay model : 0.00253 Octanol/air (Koa) model: 0.0205 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1384 E-12 cm3/molecule-sec Half-Life = 2.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.979 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7136 Log Koc: 3.853 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 = 2.274 (BCF = 187.9) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5710 hours (237.9 days) Half-Life from Model Lake : 6.242E+004 hours (2601 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.389 50 1000 Water 11.1 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 2.35 1.3e+004 0 Persistence Time: 2.15e+003 hr
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