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CAS Number: 141-86-6
SMILES : n(c(N)ccc1)c1N
CHEM : 2,6-Pyridinediamine
MOL FOR: C5 H7 N3
MOL WT : 109.13
------------------------------ 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) = 0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000474 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0632 (Modified Grain method)
MP (exp database): 121.5 deg C
BP (exp database): 285 deg C
Subcooled liquid VP: 0.00431 mm Hg (25 deg C, Mod-Grain method)
: 0.575 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.637e+004
log Kow used: 0.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (amino-meta)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.81E-013 atm-m3/mole (8.92E-008 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: 1.026E-009 atm-m3/mole (1.039E-004 Pa-m3/mole)
VP: 0.000474 mm Hg (source: MPBPVP)
WS: 6.64E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (KowWin est)
Log Kaw used: -10.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0735
Biowin2 (Non-Linear Model) : 0.0181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4548 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0633
Biowin6 (MITI Non-Linear Model): 0.0400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6352
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): 0.575 Pa (0.00431 mm Hg)
Log Koa (Koawin est ): 10.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-006
Octanol/air (Koa) model: 0.0121
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000417
Octanol/air (Koa) model: 0.492
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000303 (Junge-Pankow, Mackay avg)
0.492 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.64 L/kg (MCI method)
Log Koc: 1.221 (MCI method)
Koc : 15.72 L/kg (Kow method)
Log Koc: 1.197 (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) = -2.4195 days (HL = 0.003806 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9274)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9274)
log Kow used: 0.25 (estimated)
Volatilization from Water:
Henry LC: 8.81E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.942E+008 hours (2.893E+007 days)
Half-Life from Model Lake : 7.574E+009 hours (3.156E+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 9.75e-006 1.28 1000
Water 30.8 900 1000
Soil 69.2 1.8e+003 1000
Sediment 0.0831 8.1e+003 0
Persistence Time: 1.23e+003 hr