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2,2',2'',2''',2'''',2'''''-(1,3,5-Triazine-2,4,6-triyltrinitrilo)hexaethanol
C(CO)N(CCO)c1nc(nc(n1)N(CCO)CCO)N(CCO)CCO
InChI=1S/C15H30N6O6/c22-7-1-19(2-8-23)13-16-14(20(3-9-24)4-10-25)18-15(17-13)21(5-11-26)6-12-27/h22-27H,1-12H2
XGXKWMBOZAECME-UHFFFAOYSA-N
CSID:70492, http://www.chemspider.com/Chemical-Structure.70492.html (accessed 12:57, May 7, 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) = -2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.61 (Adapted Stein & Brown method) Melting Pt (deg C): 276.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-019 (Modified Grain method) Subcooled liquid VP: 4.89E-016 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): 5.117e+005 log Kow used: -2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.273E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.53 (KowWin est) Log Kaw used: -17.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9078 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2859 (weeks-months) Biowin4 (Primary Survey Model) : 3.1396 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9727 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3583 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): 6.52E-014 Pa (4.89E-016 mm Hg) Log Koa (Koawin est ): 14.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E+007 Octanol/air (Koa) model: 78.7 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 = 89.7290 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 198.7 Log Koc: 2.298 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: -2.53 (estimated) Volatilization from Water: Henry LC: 2.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.142E+015 hours (2.142E+014 days) Half-Life from Model Lake : 5.609E+016 hours (2.337E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0106 2.86 1000 Water 46.8 900 1000 Soil 53.1 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 944 hr
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