2,2'-Methylenebis(3,4,6-trichlorophenol)
c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
ACGUYXCXAPNIKK-UHFFFAOYSA-N
CSID:3472, http://www.chemspider.com/Chemical-Structure.3472.html (accessed 12:46, Mar 28, 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) = 6.92 Log Kow (Exper. database match) = 7.54 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.09 (Adapted Stein & Brown method) Melting Pt (deg C): 195.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-011 (Modified Grain method) MP (exp database): 166.5 deg C BP (exp database): 479 deg C Subcooled liquid VP: 2.39E-009 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): 0.003837 log Kow used: 7.54 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 140 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088575 mg/L Wat Sol (Exper. database match) = 140.00 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 : 8.60E-013 atm-m3/mole Group Method: 5.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.160E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (exp database) Log Kaw used: -10.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2544 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2795 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3722 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7288 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): 3.19E-007 Pa (2.39E-009 mm Hg) Log Koa (Koawin est ): 17.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41 Octanol/air (Koa) model: 2.42E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1779 E-12 cm3/molecule-sec Half-Life = 4.911 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.305E+005 Log Koc: 5.800 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 = 3.670 (BCF = 4680) log Kow used: 7.54 (expkow database) Volatilization from Water: Henry LC: 5.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.155E+009 hours (8.98E+007 days) Half-Life from Model Lake : 2.351E+010 hours (9.796E+008 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.000111 118 1000 Water 0.607 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.49e+004 hr
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