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1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione
c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)Cl
InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
YRIZYWQGELRKNT-UHFFFAOYSA-N
CSID:6643, http://www.chemspider.com/Chemical-Structure.6643.html (accessed 14:21, Apr 23, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.50 (Adapted Stein & Brown method) Melting Pt (deg C): 171.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) MP (exp database): 246.7 dec deg C Subcooled liquid VP: 4.12E-006 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): 4610 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C) Exper. Ref: BURAKEVICH,JV (1979) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 738.28 mg/L Wat Sol (Exper. database match) = 12000.00 Exper. Ref: BURAKEVICH,JV (1979) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -8.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6369 Biowin2 (Non-Linear Model) : 0.4276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6856 (weeks-months) Biowin4 (Primary Survey Model) : 3.5124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0207 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 0.000549 Pa (4.12E-006 mm Hg) Log Koa (Koawin est ): 9.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00546 Octanol/air (Koa) model: 0.000845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.165 Mackay model : 0.304 Octanol/air (Koa) model: 0.0633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0000 E-12 cm3/molecule-sec Half-Life = 3.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.36 Log Koc: 1.684 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 = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 6.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+007 hours (6.008E+005 days) Half-Life from Model Lake : 1.573E+008 hours (6.554E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00239 85.6 1000 Water 41.3 900 1000 Soil 58.6 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.04e+003 hr
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