2,2'-Sulfanediylbis(4,6-dichlorophenol)
c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
JFIOVJDNOJYLKP-UHFFFAOYSA-N
CSID:2313, http://www.chemspider.com/Chemical-Structure.2313.html (accessed 02:52, Nov 29, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.36 (Adapted Stein & Brown method) Melting Pt (deg C): 188.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-010 (Modified Grain method) MP (exp database): 188 deg C VP (exp database): 1.10E-09 mm Hg at 37 deg C Subcooled liquid VP: 1.84E-008 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): 0.195 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3494 mg/L Wat Sol (Exper. database match) = 4.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.721E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -11.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0800 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6987 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1611 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9933 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 17.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 4.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8451 E-12 cm3/molecule-sec Half-Life = 1.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.213E+005 Log Koc: 5.345 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 = 3.449 (BCF = 2813) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+010 hours (4.513E+008 days) Half-Life from Model Lake : 1.182E+011 hours (4.923E+009 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 6.68e-006 29 1000 Water 1.31 4.32e+003 1000 Soil 62.1 8.64e+003 1000 Sediment 36.5 3.89e+004 0 Persistence Time: 1.27e+004 hr
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