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CAS Number: 1122-72-1
SMILES : O=Cc(nc(cc1)C)c1
CHEM : 2-Pyridinecarboxaldehyde, 6-methyl-
MOL FOR: C7 H7 N1 O1
MOL WT : 121.14
------------------------------ 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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.18 (Modified Grain method)
VP (Pa, 25 deg C) : 24 (Modified Grain method)
Subcooled liquid VP: 0.194 mm Hg (25 deg C, Mod-Grain method)
: 25.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.215e+004
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1879e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-008 atm-m3/mole (1.97E-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: 2.361E-006 atm-m3/mole (2.393E-001 Pa-m3/mole)
VP: 0.18 mm Hg (source: MPBPVP)
WS: 1.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -6.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8746
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6648 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7823 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7958
Biowin6 (MITI Non-Linear Model): 0.8787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9417
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): 25.9 Pa (0.194 mm Hg)
Log Koa (Koawin est ): 7.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-007
Octanol/air (Koa) model: 3.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.19E-006
Mackay model : 9.28E-006
Octanol/air (Koa) model: 0.000291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5039 E-12 cm3/molecule-sec
Half-Life = 0.611 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.333 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.73E-006 (Junge-Pankow, Mackay avg)
0.000291 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.751 L/kg (MCI method)
Log Koc: 0.942 (MCI method)
Koc : 29.11 L/kg (Kow method)
Log Koc: 1.464 (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 = 0.372 (BCF = 2.357 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2848 days (HL = 0.05191 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.233 (BCF = 1.708)
Log BAF Arnot-Gobas method (upper trophic) = 0.233 (BAF = 1.708)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 1.94E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.322E+004 hours (1384 days)
Half-Life from Model Lake : 3.625E+005 hours (1.51E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.19 14.7 1000
Water 37.7 900 1000
Soil 62 1.8e+003 1000
Sediment 0.0878 8.1e+003 0
Persistence Time: 985 hr