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CAS Number: 108-78-1
SMILES : n(c(nc(n1)N)N)c1N
CHEM : 1,3,5-Triazine-2,4,6-triamine
MOL FOR: C3 H6 N6
MOL WT : 126.12
------------------------------ 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) = -0.38
Log Kow (Exper. database match) = -1.37
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 329.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.93E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-005 (Modified Grain method)
MP (exp database): 345 dec deg C
VP (exp database): 3.59E-10 mm Hg (4.79E-008 Pa) at 20 deg C
Subcooled liquid VP: 5.25E-007 mm Hg (20 deg C, exp database VP )
: 7E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3230 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1040.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (amino-meta)
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-013 atm-m3/mole (1.92E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.84E-14 atm-m3/mole (1.86E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.482E-014 atm-m3/mole (1.502E-009 Pa-m3/mole)
VP: 8.93E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.37 (exp database)
Log Kaw used: -12.124 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0042
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2697 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2831 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0193
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0756
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): 7E-005 Pa (5.25E-007 mm Hg)
Log Koa (Koawin est ): 10.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0429
Octanol/air (Koa) model: 0.0139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.608
Mackay model : 0.774
Octanol/air (Koa) model: 0.527
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6596 E-12 cm3/molecule-sec
Half-Life = 16.216 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.691 (Junge-Pankow, Mackay avg)
0.527 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.28 L/kg (MCI method)
Log Koc: 1.509 (MCI method)
Koc : 1 L/kg (Kow method)
Log Koc: 0.000 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1607 days (HL = 0.0006907 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8938)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
log Kow used: -1.37 (expkow database)
Volatilization from Water:
Henry LC: 1.84E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.573E+010 hours (1.489E+009 days)
Half-Life from Model Lake : 3.898E+011 hours (1.624E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.41e-007 389 1000
Water 25 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.086 8.1e+003 0
Persistence Time: 1.37e+003 hr