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CAS Number: 2893-78-9
SMILES : CLN1C(=O)N([Na])C(=O)N(CL)C1(=O)
CHEM : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, sodiumsalt
MOL FOR: C3 CL2 N3 O3 Na1
MOL WT : 219.95
------------------------------ 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) = -0.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.94E-012 (Modified Grain method)
Subcooled liquid VP: 8.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.842e+004
log Kow used: -0.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 698.69 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Haloimides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-012 atm-m3/mole (3.14E-007 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: 1.100E-019 atm-m3/mole (1.114E-014 Pa-m3/mole)
VP: 1.46E-014 mm Hg (source: MPBPVP)
WS: 3.84E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.06 (KowWin est)
Log Kaw used: -9.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6533
Biowin2 (Non-Linear Model) : 0.5492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7617 (weeks )
Biowin4 (Primary Survey Model) : 3.5621 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1232
Biowin6 (MITI Non-Linear Model): 0.0396
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): 1.14E-009 Pa (8.53E-012 mm Hg)
Log Koa (Koawin est ): 9.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E+003
Octanol/air (Koa) model: 0.00169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.119
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):
1 (Junge-Pankow, Mackay avg)
0.119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.51 L/kg (MCI method)
Log Koc: 1.218 (MCI method)
Koc : 7.438 L/kg (Kow method)
Log Koc: 0.871 (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 = 0.512 (BCF = 3.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.4722 days (HL = 3.372e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.107 (BCF = 1.278)
Log BAF Arnot-Gobas method (upper trophic) = 0.107 (BAF = 1.278)
log Kow used: 1.28 (estimated)
Volatilization from Water:
Henry LC: 3.1E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.801E+008 hours (1.167E+007 days)
Half-Life from Model Lake : 3.056E+009 hours (1.273E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.11 85.6 1000
Water 29.5 360 1000
Soil 69.3 720 1000
Sediment 0.0745 3.24e+003 0
Persistence Time: 577 hr