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CAS Num: 000093-60-7

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

CHEM : 3-Pyridinecarboxylic acid, methyl ester

MOL FOR: C7 H7 N1 O2

MOL WT : 137.14

------------------------------ 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) = 0.64

Log Kow (Exper. database match) = 0.83

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

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

Boiling Pt (deg C): 205.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.188 (Modified Grain method)

VP (Pa, 25 deg C) : 25 (Modified Grain method)

MP (exp database): 42.5 deg C

BP (exp database): 204 deg C

Subcooled liquid VP: 0.271 mm Hg (25 deg C, Mod-Grain method)

: 36.1 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.683e+004

log Kow used: 0.83 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.76e+004 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4241e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.54E-008 atm-m3/mole (4.60E-003 Pa-m3/mole)

Group Method: 2.03E-008 atm-m3/mole (2.06E-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: 2.016E-006 atm-m3/mole (2.042E-001 Pa-m3/mole)

VP: 0.188 mm Hg (source: MPBPVP)

WS: 1.68E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.83 (exp database)

Log Kaw used: -5.731 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.561

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7019

Biowin2 (Non-Linear Model) : 0.9708

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8222 (weeks )

Biowin4 (Primary Survey Model) : 3.8601 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6477

Biowin6 (MITI Non-Linear Model): 0.7413

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1877

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): 36.1 Pa (0.271 mm Hg)

Log Koa (Koawin est ): 6.561

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

Mackay model : 8.3E-008

Octanol/air (Koa) model: 8.93E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3E-006

Mackay model : 6.64E-006

Octanol/air (Koa) model: 7.15E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.3365 E-12 cm3/molecule-sec

Half-Life = 31.789 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.82E-006 (Junge-Pankow, Mackay avg)

7.15E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.05 L/kg (MCI method)

Log Koc: 1.519 (MCI method)

Koc : 31.26 L/kg (Kow method)

Log Koc: 1.495 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

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

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) = -1.9857 days (HL = 0.01034 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.039 (BCF = 1.095)

Log BAF Arnot-Gobas method (upper trophic) = 0.039 (BAF = 1.095)

log Kow used: 0.83 (expkow database)

Volatilization from Water:

Henry LC: 2.03E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.378E+004 hours (1407 days)

Half-Life from Model Lake : 3.686E+005 hours (1.536E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 0.372 763 1000

Water 24.3 360 1000

Soil 75.3 720 1000

Sediment 0.0779 3.24e+003 0

Persistence Time: 678 hr

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