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CAS Number: 61-82-5
SMILES : n1nc(N)nc1
CHEM : 1H-1,2,4-Triazol-3-amine
MOL FOR: C2 H4 N4
MOL WT : 84.08
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.47
Log Kow (Exper. database match) = -0.97
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000735 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0979 (Modified Grain method)
MP (exp database): 159 deg C
VP (exp database): 4.40E-07 mm Hg (5.87E-005 Pa) at 25 deg C
Subcooled liquid VP: 9.31E-006 mm Hg (25 deg C, exp database VP )
: 0.00124 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.649e+005
log Kow used: -0.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.8e+005 mg/L (25 deg C)
Exper. Ref: USEPA RED; (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.40E-010 atm-m3/mole (5.47E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.21E-13 atm-m3/mole (2.24E-008 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: 9.402E-011 atm-m3/mole (9.526E-006 Pa-m3/mole)
VP: 0.000735 mm Hg (source: MPBPVP)
WS: 8.65E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.97 (exp database)
Log Kaw used: -11.044 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.074
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4738
Biowin2 (Non-Linear Model) : 0.4770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8784 (weeks )
Biowin4 (Primary Survey Model) : 3.6180 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3125
Biowin6 (MITI Non-Linear Model): 0.2674
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4628
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): 0.00124 Pa (9.31E-006 mm Hg)
Log Koa (Koawin est ): 10.074
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00242
Octanol/air (Koa) model: 0.00291
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0803
Mackay model : 0.162
Octanol/air (Koa) model: 0.189
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5208 E-12 cm3/molecule-sec
Half-Life = 1.937 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.249 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.121 (Junge-Pankow, Mackay avg)
0.189 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.407 L/kg (MCI method)
Log Koc: 0.381 (MCI method)
Koc : 2.753 L/kg (Kow method)
Log Koc: 0.440 (Kow method)
Experimental Log Koc: 1.25 (database)
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) = -1.7508 days (HL = 0.01775 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8978)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8978)
log Kow used: -0.97 (expkow database)
Volatilization from Water:
Henry LC: 2.21E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.429E+009 hours (1.012E+008 days)
Half-Life from Model Lake : 2.65E+010 hours (1.104E+009 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 5.04e-006 46.5 1000
Water 36.2 360 1000
Soil 63.7 720 1000
Sediment 0.0699 3.24e+003 0
Persistence Time: 598 hr