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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)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4241e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
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