1,2,3,4,5-Pentachloro-6-(methylsulfanyl)benzene
CSc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
LGZZJTIUEJNNKV-UHFFFAOYSA-N
CSID:14992, http://www.chemspider.com/Chemical-Structure.14992.html (accessed 22:55, Sep 28, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.42 (Adapted Stein & Brown method) Melting Pt (deg C): 98.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000108 (Modified Grain method) Subcooled liquid VP: 0.000558 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): 0.1389 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-005 atm-m3/mole Group Method: 1.14E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.033E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -2.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3057 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5111 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5934 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1385 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2548 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): 0.0744 Pa (0.000558 mm Hg) Log Koa (Koawin est ): 8.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E-005 Octanol/air (Koa) model: 0.000113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00145 Mackay model : 0.00322 Octanol/air (Koa) model: 0.00896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2156 E-12 cm3/molecule-sec Half-Life = 8.799 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 105.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6530 Log Koc: 3.815 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 = 3.779 (BCF = 6006) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 0.000114 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.6 hours Half-Life from Model Lake : 260 hours (10.83 days) Removal In Wastewater Treatment: Total removal: 91.24 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.31 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.394 211 1000 Water 1.74 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 42.3 3.89e+004 0 Persistence Time: 7.51e+003 hr
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