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CAS Num: 000614-18-6

SMILES : O=C(OCC)c(cccn1)c1

CHEM : 3-Pyridinecarboxylic acid, ethyl ester

MOL FOR: C8 H9 N1 O2

MOL WT : 151.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.13

Log Kow (Exper. database match) = 1.32

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 224.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.2 (Mean VP of Antoine & Grain methods)

MP (exp database): 8.5 deg C

BP (exp database): 224 deg C

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

Water Solubility at 25 deg C (mg/L): 5594

log Kow used: 1.32 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5.6e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0563e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.03E-008 atm-m3/mole (6.11E-003 Pa-m3/mole)

Group Method: 2.74E-008 atm-m3/mole (2.78E-003 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: 3.805E-006 atm-m3/mole (3.855E-001 Pa-m3/mole)

VP: 0.107 mm Hg (source: MPBPVP)

WS: 5.59E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.32 (exp database)

Log Kaw used: -5.608 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.928

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6952

Biowin2 (Non-Linear Model) : 0.9646

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7912 (weeks )

Biowin4 (Primary Survey Model) : 3.8399 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6554

Biowin6 (MITI Non-Linear Model): 0.7460

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2137

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): 13.3 Pa (0.0998 mm Hg)

Log Koa (Koawin est ): 6.928

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

Mackay model : 2.25E-007

Octanol/air (Koa) model: 2.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.14E-006

Mackay model : 1.8E-005

Octanol/air (Koa) model: 0.000166

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.7813 E-12 cm3/molecule-sec

Half-Life = 6.005 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 72.056 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.31E-005 (Junge-Pankow, Mackay avg)

0.000166 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 60.24 L/kg (MCI method)

Log Koc: 1.780 (MCI method)

Koc : 58.35 L/kg (Kow method)

Log Koc: 1.766 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.538 (BCF = 3.451 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8469 days (HL = 0.01423 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.206 (BCF = 1.608)

Log BAF Arnot-Gobas method (upper trophic) = 0.206 (BAF = 1.608)

log Kow used: 1.32 (expkow database)

Volatilization from Water:

Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.627E+004 hours (1095 days)

Half-Life from Model Lake : 2.867E+005 hours (1.195E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 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 0.459 144 1000

Water 21.8 360 1000

Soil 77.6 720 1000

Sediment 0.0939 3.24e+003 0

Persistence Time: 688 hr

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