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CAS Number: 91-77-0
SMILES : n(c(nc(n1)N(CC=C)CC=C)N)c1N
CHEM : 1,3,5-Triazine-2,4,6-triamine, N,N-di-2-propenyl-
MOL FOR: C9 H14 N6
MOL WT : 206.25
------------------------------ 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) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.72E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000363 (Modified Grain method)
Subcooled liquid VP: 5.16E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00688 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 359.4
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9502 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Anilines (amino-meta)
Triazines, Aromatic
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-011 atm-m3/mole (1.49E-006 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: 2.054E-009 atm-m3/mole (2.081E-004 Pa-m3/mole)
VP: 2.72E-006 mm Hg (source: MPBPVP)
WS: 359 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -9.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.621
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0139
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9728 (months )
Biowin4 (Primary Survey Model) : 2.9879 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0489
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2618
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): 0.00688 Pa (5.16E-005 mm Hg)
Log Koa (Koawin est ): 11.621
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000436
Octanol/air (Koa) model: 0.103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0155
Mackay model : 0.0337
Octanol/air (Koa) model: 0.891
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.6320 E-12 cm3/molecule-sec
Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.817 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
0.0246 (Junge-Pankow, Mackay avg)
0.891 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 437 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 110.1 L/kg (Kow method)
Log Koc: 2.042 (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 = 0.737 (BCF = 5.452 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0586 days (HL = 0.008737 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.539 (BCF = 3.462)
Log BAF Arnot-Gobas method (upper trophic) = 0.539 (BAF = 3.462)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 1.47E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.72E+007 hours (2.383E+006 days)
Half-Life from Model Lake : 6.24E+008 hours (2.6E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 7.58e-005 2.76 1000
Water 10.6 1.44e+003 1000
Soil 89.1 2.88e+003 1000
Sediment 0.283 1.3e+004 0
Persistence Time: 2.69e+003 hr