Try beta.chemspider
- Charge
2,3,4,6-Tetrachlorophenolate
c1c(c(c(c(c1Cl)Cl)Cl)[O-])Cl
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H/p-1
VGVRPFIJEJYOFN-UHFFFAOYSA-M
CSID:2871359, http://www.chemspider.com/Chemical-Structure.2871359.html (accessed 07:26, May 8, 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) = 4.09 Log Kow (Exper. database match) = 4.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.07 (Adapted Stein & Brown method) Melting Pt (deg C): 85.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000489 (Modified Grain method) MP (exp database): 70 deg C BP (exp database): 150 @ 15 mm Hg deg C VP (exp database): 6.66E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00186 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): 17.9 log Kow used: 4.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 23 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.95 mg/L Wat Sol (Exper. database match) = 23.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-007 atm-m3/mole Group Method: 3.46E-007 atm-m3/mole Exper Database: 8.84E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.335E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (exp database) Log Kaw used: -3.442 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0233 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9167 (months ) Biowin4 (Primary Survey Model) : 2.8915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1194 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7877 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): 0.248 Pa (0.00186 mm Hg) Log Koa (Koawin est ): 7.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E-005 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000437 Mackay model : 0.000967 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2764 E-12 cm3/molecule-sec Half-Life = 38.693 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): 0.000702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.302 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 = 2.326 (BCF = 212.1) log Kow used: 4.45 (expkow database) Volatilization from Water: Henry LC: 8.84E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 102.4 hours (4.267 days) Half-Life from Model Lake : 1245 hours (51.87 days) Removal In Wastewater Treatment: Total removal: 53.52 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.80 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.65 929 1000 Water 11.6 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 1.85e+003 hr
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