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CAS Number: 2451-62-9
SMILES : O=C(N(C(=O)N(C1(=O))CC(O2)C2)CC(O3)C3)N1CC(O4)C4
CHEM : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-
MOL FOR: C12 H15 N3 O6
MOL WT : 297.27
------------------------------ 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) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.63E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-008 (Modified Grain method)
Subcooled liquid VP: 1.15E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.54E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1191
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 407.17 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.41E-021 atm-m3/mole (9.53E-016 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: 3.163E-014 atm-m3/mole (3.205E-009 Pa-m3/mole)
VP: 9.63E-011 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -18.415 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4361
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5162 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3896 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0769
Biowin6 (MITI Non-Linear Model): 0.0084
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0994
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): 1.53E-006 Pa (1.15E-008 mm Hg)
Log Koa (Koawin est ): 19.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96
Octanol/air (Koa) model: 1.04E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6252 E-12 cm3/molecule-sec
Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 17.25 L/kg (Kow method)
Log Koc: 1.237 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.887E-002 L/mol-sec
Ka Half-Life at pH 7: 7.608 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.462 (BCF = 2.899 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3409 days (HL = 4.561e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.088 (BCF = 1.224)
Log BAF Arnot-Gobas method (upper trophic) = 0.088 (BAF = 1.224)
log Kow used: 1.21 (estimated)
Volatilization from Water:
Henry LC: 9.41E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.073E+017 hours (4.47E+015 days)
Half-Life from Model Lake : 1.17E+018 hours (4.876E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 1.25e-011 13.8 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr