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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

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