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CAS Number: 695-34-1
SMILES : n(c(N)cc(c1)C)c1
CHEM : 2-Pyridinamine, 4-methyl-
MOL FOR: C6 H8 N2
MOL WT : 108.14
------------------------------ 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) = 1.08
Log Kow (Exper. database match) = 0.56
Exper. Ref: DAYLIGHT (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0318 (Modified Grain method)
VP (Pa, 25 deg C) : 4.24 (Modified Grain method)
MP (exp database): 100 deg C
Subcooled liquid VP: 0.171 mm Hg (25 deg C, Mod-Grain method)
: 22.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.668e+004
log Kow used: 0.56 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-009 atm-m3/mole (2.79E-004 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: 1.234E-007 atm-m3/mole (1.250E-002 Pa-m3/mole)
VP: 0.0318 mm Hg (source: MPBPVP)
WS: 3.67E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.56 (exp database)
Log Kaw used: -6.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.509
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3624
Biowin2 (Non-Linear Model) : 0.1832
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4961 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2653
Biowin6 (MITI Non-Linear Model): 0.1659
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5413
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): 22.8 Pa (0.171 mm Hg)
Log Koa (Koawin est ): 7.509
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-007
Octanol/air (Koa) model: 7.93E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.75E-006
Mackay model : 1.05E-005
Octanol/air (Koa) model: 0.000634
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.4621 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.64E-006 (Junge-Pankow, Mackay avg)
0.000634 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 55.43 L/kg (MCI method)
Log Koc: 1.744 (MCI method)
Koc : 24.53 L/kg (Kow method)
Log Koc: 1.390 (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) = -1.9433 days (HL = 0.01139 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.012)
Log BAF Arnot-Gobas method (upper trophic) = 0.005 (BAF = 1.012)
log Kow used: 0.56 (expkow database)
Volatilization from Water:
Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.214E+005 hours (9225 days)
Half-Life from Model Lake : 2.415E+006 hours (1.006E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0229 4.8 1000
Water 21.5 900 1000
Soil 78.4 1.8e+003 1000
Sediment 0.0977 8.1e+003 0
Persistence Time: 1.39e+003 hr