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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

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