6,6′,6”-(1,3,5-Triazine-2,4,6-triyltriimino)trihexanoic acid C21H36N6O6 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 689.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 301.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68E-016 (Modified Grain method)
 Subcooled liquid VP: 3.24E-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): 0.5664
 log Kow used: 4.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00078019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Triazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.47E-026 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.917E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -23.996 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 28.326
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0508
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6068 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9458 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2467
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8745
 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): 4.32E-011 Pa (3.24E-013 mm Hg)
 Log Koa (Koawin est ): 28.326
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.94E+004 
 Octanol/air (Koa) model: 5.2E+015 
 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 = 49.5740 E-12 cm3/molecule-sec
 Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.589 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 : 2.542E+005
 Log Koc: 5.405 

 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: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 2.47E-026 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.131E+022 hours (2.138E+021 days)
 Half-Life from Model Lake : 5.597E+023 hours (2.332E+022 days)

 Removal In Wastewater Treatment:
 Total removal: 46.89 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.44 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 1.08e-012 5.18 1000 
 Water 10.4 900 1000 
 Soil 84.3 1.8e+003 1000 
 Sediment 5.28 8.1e+003 0 
 Persistence Time: 1.94e+003 hr