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CAS Number: 872-85-5

SMILES : O=Cc(ccnc1)c1

CHEM : 4-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) = 0.43

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): 0.568 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 75.8 (Mean VP of Antoine & Grain methods)

BP (exp database): 77-78 @ 12 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.774e+004

log Kow used: 0.43 (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: 3.15E-008 atm-m3/mole (3.19E-003 Pa-m3/mole)

Exper Database: 1.77E-07 atm-m3/mole (1.79E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.677E-006 atm-m3/mole (1.699E-001 Pa-m3/mole)

VP: 0.568 mm Hg (source: MPBPVP)

WS: 4.77E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.43 (exp database)

Log Kaw used: -5.140 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.570

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): 69.1 Pa (0.518 mm Hg)

Log Koa (Koawin est ): 5.570

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.34E-008

Octanol/air (Koa) model: 9.12E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.57E-006

Mackay model : 3.47E-006

Octanol/air (Koa) model: 7.3E-006

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):

2.52E-006 (Junge-Pankow, Mackay avg)

7.3E-006 (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 : 12.88 L/kg (Kow method)

Log Koc: 1.110 (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) = -1.2697 days (HL = 0.05374 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.037 (BCF = 1.088)

Log BAF Arnot-Gobas method (upper trophic) = 0.037 (BAF = 1.088)

log Kow used: 0.43 (expkow database)

Volatilization from Water:

Henry LC: 1.77E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3424 hours (142.7 days)

Half-Life from Model Lake : 3.744E+004 hours (1560 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.2 15 1000

Water 39.8 360 1000

Soil 58.9 720 1000

Sediment 0.0821 3.24e+003 0

Persistence Time: 416 hr

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