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CAS Number: 23597-82-2

SMILES : n1cc(C(=O)OCCCCCC)ccc1

CHEM : 3-Pyridinecarboxylic acid, hexyl ester

MOL FOR: C12 H17 N1 O2

MOL WT : 207.27

------------------------------ 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) = 3.10

Log Kow (Exper. database match) = 3.51

Exper. Ref: HOUK,J & GUY,RH (1988)

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

Boiling Pt (deg C): 292.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 74.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000995 (Modified Grain method)

VP (Pa, 25 deg C) : 0.133 (Modified Grain method)

BP (exp database): 147 @ 2 mm Hg deg C

Subcooled liquid VP: 0.00293 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 40.37

log Kow used: 3.51 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 460 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2004.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.87E-007 atm-m3/mole (1.90E-002 Pa-m3/mole)

Group Method: 1.09E-007 atm-m3/mole (1.11E-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: 6.722E-006 atm-m3/mole (6.811E-001 Pa-m3/mole)

VP: 0.000995 mm Hg (source: MPBPVP)

WS: 40.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.51 (exp database)

Log Kaw used: -5.117 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.627

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7769

Biowin2 (Non-Linear Model) : 0.9873

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9655 (weeks )

Biowin4 (Primary Survey Model) : 4.0280 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6861

Biowin6 (MITI Non-Linear Model): 0.7642

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9999

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): 0.391 Pa (0.00293 mm Hg)

Log Koa (Koawin est ): 8.627

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

Mackay model : 7.68E-006

Octanol/air (Koa) model: 0.000104

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000277

Mackay model : 0.000614

Octanol/air (Koa) model: 0.00825

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5130 E-12 cm3/molecule-sec

Half-Life = 1.424 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.084 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000446 (Junge-Pankow, Mackay avg)

0.00825 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 664.5 L/kg (MCI method)

Log Koc: 2.822 (MCI method)

Koc : 949.2 L/kg (Kow method)

Log Koc: 2.977 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.983 (BCF = 96.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1868 days (HL = 0.06504 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.413 (BCF = 25.91)

Log BAF Arnot-Gobas method (upper trophic) = 1.413 (BAF = 25.91)

log Kow used: 3.51 (expkow database)

Volatilization from Water:

Henry LC: 1.09E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7735 hours (322.3 days)

Half-Life from Model Lake : 8.45E+004 hours (3521 days)

Removal In Wastewater Treatment:

Total removal: 13.27 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.07 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 1.01 34.2 1000

Water 20.1 360 1000

Soil 78.4 720 1000

Sediment 0.501 3.24e+003 0

Persistence Time: 606 hr

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