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CAS Number: 1121-60-4
SMILES : O=Cc(nccc1)c1
CHEM : 2-Pyridinecarboxaldehyde
MOL FOR: C6 H5 N1 O1
MOL WT : 107.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.52
Log Kow (Exper. database match) = 0.44
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.965 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 129 (Mean VP of Antoine & Grain methods)
BP (exp database): 180 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.681e+004
log Kow used: 0.44 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.4497e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-008 atm-m3/mole (1.78E-003 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: 2.905E-006 atm-m3/mole (2.944E-001 Pa-m3/mole)
VP: 0.965 mm Hg (source: MPBPVP)
WS: 4.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.44 (exp database)
Log Kaw used: -6.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8266
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7706 (weeks )
Biowin4 (Primary Survey Model) : 3.8711 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8043
Biowin6 (MITI Non-Linear Model): 0.9000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2180
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 117 Pa (0.877 mm Hg)
Log Koa (Koawin est ): 6.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-008
Octanol/air (Koa) model: 9.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.27E-007
Mackay model : 2.05E-006
Octanol/air (Koa) model: 7.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0657 E-12 cm3/molecule-sec
Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.521 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.49E-006 (Junge-Pankow, Mackay avg)
7.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.455 L/kg (MCI method)
Log Koc: 0.737 (MCI method)
Koc : 13.05 L/kg (Kow method)
Log Koc: 1.116 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2666 days (HL = 0.05412 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.039 (BCF = 1.093)
Log BAF Arnot-Gobas method (upper trophic) = 0.039 (BAF = 1.093)
log Kow used: 0.44 (expkow database)
Volatilization from Water:
Henry LC: 1.76E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.443E+004 hours (1435 days)
Half-Life from Model Lake : 3.757E+005 hours (1.565E+004 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 0.316 15 1000
Water 35.1 360 1000
Soil 64.5 720 1000
Sediment 0.0724 3.24e+003 0
Persistence Time: 548 hr