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CAS Number: 6164-79-0
SMILES : O=C(OC)c(nccn1)c1
CHEM : Pyrazinecarboxylic acid, methyl ester
MOL FOR: C6 H6 N2 O2
MOL WT : 138.13
------------------------------ 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) = -0.22
Log Kow (Exper. database match) = -0.23
Exper. Ref: YAMAGAMI,C ET AL. (1990A)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Modified Grain method)
VP (Pa, 25 deg C) : 18.4 (Modified Grain method)
Subcooled liquid VP: 0.162 mm Hg (25 deg C, Mod-Grain method)
: 21.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.34e+005
log Kow used: -0.23 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-008 atm-m3/mole (1.91E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.872E-007 atm-m3/mole (1.897E-002 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 1.34E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.23 (exp database)
Log Kaw used: -6.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.884
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8560
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0341 (weeks )
Biowin4 (Primary Survey Model) : 3.8774 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6700
Biowin6 (MITI Non-Linear Model): 0.7964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6421
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): 21.6 Pa (0.162 mm Hg)
Log Koa (Koawin est ): 5.884
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-007
Octanol/air (Koa) model: 1.88E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.02E-006
Mackay model : 1.11E-005
Octanol/air (Koa) model: 1.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2915 E-12 cm3/molecule-sec
Half-Life = 36.694 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.06E-006 (Junge-Pankow, Mackay avg)
1.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.02 L/kg (MCI method)
Log Koc: 1.231 (MCI method)
Koc : 13.51 L/kg (Kow method)
Log Koc: 1.131 (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) = -1.6782 days (HL = 0.02098 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9217)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9217)
log Kow used: -0.23 (expkow database)
Volatilization from Water:
Henry LC: 1.88E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.66E+004 hours (1525 days)
Half-Life from Model Lake : 3.994E+005 hours (1.664E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.367 881 1000
Water 27.9 360 1000
Soil 71.6 720 1000
Sediment 0.0711 3.24e+003 0
Persistence Time: 647 hr