(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri-2,1-ethanediyl trisacrylate C18H21N3O9 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) = 3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 593.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 256.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.26E-013 (Modified Grain method)
 Subcooled liquid VP: 1.09E-010 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): 1.387
 log Kow used: 3.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.12688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates
 Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.28E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.309E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.75 (KowWin est)
 Log Kaw used: -19.757 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0685
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6842 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.9238 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8360
 Biowin6 (MITI Non-Linear Model): 0.6166
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8459
 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): 1.45E-008 Pa (1.09E-010 mm Hg)
 Log Koa (Koawin est ): 23.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 206 
 Octanol/air (Koa) model: 7.89E+010 
 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 = 50.2598 E-12 cm3/molecule-sec
 Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.554 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec
 Half-Life = 2.183 Days (at 7E11 mol/cm3)
 Half-Life = 52.389 Hrs
 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 : 2348
 Log Koc: 3.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.701E-002 L/mol-sec
 Kb Half-Life at pH 8: 82.692 days 
 Kb Half-Life at pH 7: 2.264 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.184 (BCF = 152.7)
 log Kow used: 3.75 (estimated)

 Volatilization from Water:
 Henry LC: 4.28E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.815E+018 hours (1.173E+017 days)
 Half-Life from Model Lake : 3.071E+019 hours (1.279E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 20.08 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.84 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 4.47e-011 4.65 1000 
 Water 11.3 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 1.47 8.1e+003 0 
 Persistence Time: 1.86e+003 hr