4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)di(1,2-benzenediol)
c1ccc2c(c1)C(OS2(=O)=O)(c3ccc(c(c3)O)O)c4ccc(c(c4)O)O
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
RRRCKIRSVQAAAS-UHFFFAOYSA-N
CSID:60350, http://www.chemspider.com/Chemical-Structure.60350.html (accessed 13:21, Mar 29, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.47 (Adapted Stein & Brown method) Melting Pt (deg C): 258.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-015 (Modified Grain method) Subcooled liquid VP: 7.2E-013 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): 170.6 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.109E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -23.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8429 Biowin2 (Non-Linear Model) : 0.3620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3587 (weeks-months) Biowin4 (Primary Survey Model) : 3.2956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0306 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1296 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): 9.6E-011 Pa (7.2E-013 mm Hg) Log Koa (Koawin est ): 25.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+004 Octanol/air (Koa) model: 4.72E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5735 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.197E+006 Log Koc: 6.505 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 = 1.030 (BCF = 10.7) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.26E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.092E+021 hours (2.122E+020 days) Half-Life from Model Lake : 5.555E+022 hours (2.315E+021 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 4.34e-012 2.5 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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