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CAS Number: 108-80-5
SMILES : N1C(=O)NC(=O)NC1(=O)
CHEM : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione
MOL FOR: C3 H3 N3 O3
MOL WT : 129.08
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 458.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.41E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.87E-009 (Modified Grain method)
MP (exp database): 360 deg C
Subcooled liquid VP: 3.06E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.09E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1994
log Kow used: 1.95 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (25 deg C)
Exper. Ref: BURAKEVICH,JV (1979)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1339.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.74E-015 atm-m3/mole (8.85E-010 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.756E-015 atm-m3/mole (3.806E-010 Pa-m3/mole)
VP: 4.41E-011 mm Hg (source: MPBPVP)
WS: 1.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (KowWin est)
Log Kaw used: -12.447 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6861
Biowin2 (Non-Linear Model) : 0.7642
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9139 (weeks )
Biowin4 (Primary Survey Model) : 3.6615 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3281
Biowin6 (MITI Non-Linear Model): 0.2314
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): 4.08E-005 Pa (3.06E-007 mm Hg)
Log Koa (Koawin est ): 14.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0735
Octanol/air (Koa) model: 61.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.726
Mackay model : 0.855
Octanol/air (Koa) model: 1
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):
0.791 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.916 L/kg (MCI method)
Log Koc: 0.772 (MCI method)
Koc : 96.22 L/kg (Kow method)
Log Koc: 1.983 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.955 (BCF = 9.021 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0326 days (HL = 9.277e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.326 (BCF = 2.116)
Log BAF Arnot-Gobas method (upper trophic) = 0.326 (BAF = 2.116)
log Kow used: 1.95 (estimated)
Volatilization from Water:
Henry LC: 8.74E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.611E+010 hours (3.171E+009 days)
Half-Life from Model Lake : 8.303E+011 hours (3.459E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 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 8.55e-005 85.6 1000
Water 33.1 360 1000
Soil 66.8 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 620 hr