SMILES : O=C(OCC)c(cccn1)c1
CHEM : 3-Pyridinecarboxylic acid, ethyl ester
CAS NUM: 000614-18-6
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0563e+005 mg/L
Wat Sol (Exper. database match) = 56000.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.03E-008 atm-m3/mole
Group Method: 2.74E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.805E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 143
Log Koc: 2.155
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.316 (BCF = 2.072)
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: 3.941E+004 hours (1642 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 0.54 144 1000
Water 32.1 360 1000
Soil 67.3 720 1000
Sediment 0.0703 3.24e+003 0
Persistence Time: 600 hr