1,3,5-Trichlorobenzene
c1c(cc(cc1Cl)Cl)Cl
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
XKEFYDZQGKAQCN-UHFFFAOYSA-N
CSID:7662, http://www.chemspider.com/Chemical-Structure.7662.html (accessed 12:30, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.93 Log Kow (Exper. database match) = 4.19 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.39 (Adapted Stein & Brown method) Melting Pt (deg C): 16.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.097 (Modified Grain method) MP (exp database): 63.5 deg C BP (exp database): 208 deg C VP (exp database): 4.58E-01 mm Hg at 25 deg C Subcooled liquid VP: 1.1 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): 14.31 log Kow used: 4.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.01 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 30 mg/L (25 deg C) Exper. Ref: TALIAN,SF ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.128 mg/L Wat Sol (Exper. database match) = 6.01 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 30.00 Exper. Ref: TALIAN,SF ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-003 atm-m3/mole Group Method: 3.30E-003 atm-m3/mole Exper Database: 1.89E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.618E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (exp database) Log Kaw used: -1.112 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.302 Log Koa (experimental database): 4.850 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1139 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1784 (months ) Biowin4 (Primary Survey Model) : 3.0899 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2155 Biowin6 (MITI Non-Linear Model): 0.0470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6570 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): 147 Pa (1.1 mm Hg) Log Koa (Exp database): 4.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-008 Octanol/air (Koa) model: 1.74E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-007 Mackay model : 1.64E-006 Octanol/air (Koa) model: 1.39E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6788 E-12 cm3/molecule-sec Half-Life = 15.758 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703 Log Koc: 2.847 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 = 2.526 (BCF = 336) log Kow used: 4.19 (expkow database) Volatilization from Water: Henry LC: 0.00189 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.792 hours Half-Life from Model Lake : 132.5 hours (5.521 days) Removal In Wastewater Treatment: Total removal: 61.37 percent Total biodegradation: 0.28 percent Total sludge adsorption: 33.08 percent Total to Air: 28.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.75 378 1000 Water 6.89 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 1.32e+003 hr
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