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CAS Number: 94-44-0

SMILES : O=C(OCc(cccc1)c1)c(cccn2)c2

CHEM : 3-Pyridinecarboxylic acid, phenylmethyl ester

MOL FOR: C13 H11 N1 O2

MOL WT : 213.24

------------------------------ 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) = 2.35

Log Kow (Exper. database match) = 2.40

Exper. Ref: GUY,RH ET AL. (1986)

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

Boiling Pt (deg C): 324.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 93.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000116 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0155 (Modified Grain method)

BP (exp database): 170 @ 3 mm Hg deg C

Subcooled liquid VP: 0.000537 mm Hg (25 deg C, Mod-Grain method)

: 0.0716 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 333.3

log Kow used: 2.40 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3668.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.67E-009 atm-m3/mole (3.72E-004 Pa-m3/mole)

Group Method: 2.62E-010 atm-m3/mole (2.66E-005 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: 9.765E-008 atm-m3/mole (9.895E-003 Pa-m3/mole)

VP: 0.000116 mm Hg (source: MPBPVP)

WS: 333 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.40 (exp database)

Log Kaw used: -6.824 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.224

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7937

Biowin2 (Non-Linear Model) : 0.9855

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7552 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4063

Biowin6 (MITI Non-Linear Model): 0.3346

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0010

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): 0.0716 Pa (0.000537 mm Hg)

Log Koa (Koawin est ): 9.224

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

Mackay model : 4.19E-005

Octanol/air (Koa) model: 0.000411

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00151

Mackay model : 0.00334

Octanol/air (Koa) model: 0.0318

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.4591 E-12 cm3/molecule-sec

Half-Life = 1.656 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.872 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00243 (Junge-Pankow, Mackay avg)

0.0318 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1237 L/kg (MCI method)

Log Koc: 3.092 (MCI method)

Koc : 230.9 L/kg (Kow method)

Log Koc: 2.363 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec

Kb Half-Life at pH 8: 63.443 days

Kb Half-Life at pH 7: 1.737 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.251 (BCF = 17.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9789 days (HL = 0.0105 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.576 (BCF = 3.763)

Log BAF Arnot-Gobas method (upper trophic) = 0.576 (BAF = 3.763)

log Kow used: 2.40 (expkow database)

Volatilization from Water:

Henry LC: 2.62E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.263E+006 hours (1.36E+005 days)

Half-Life from Model Lake : 3.56E+007 hours (1.483E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.84 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.74 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 0.00194 39.7 1000

Water 11.6 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.804 8.1e+003 0

Persistence Time: 1.84e+003 hr

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