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CAS Number: 98-96-4
SMILES : O=C(N)c(nccn1)c1
CHEM : Pyrazinecarboxamide
MOL FOR: C5 H5 N3 O1
MOL WT : 123.12
------------------------------ 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) = -0.53
Log Kow (Exper. database match) = -0.60
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.73E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00364 (Modified Grain method)
MP (exp database): 192 deg C
Subcooled liquid VP: 0.00154 mm Hg (25 deg C, Mod-Grain method)
: 0.206 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.558e+004
log Kow used: -0.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-012 atm-m3/mole (1.22E-007 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: 2.839E-010 atm-m3/mole (2.876E-005 Pa-m3/mole)
VP: 2.73E-005 mm Hg (source: MPBPVP)
WS: 1.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.60 (exp database)
Log Kaw used: -10.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.709
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8991
Biowin2 (Non-Linear Model) : 0.9811
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8729 (weeks )
Biowin4 (Primary Survey Model) : 3.8755 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4972
Biowin6 (MITI Non-Linear Model): 0.5542
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0181
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): 0.205 Pa (0.00154 mm Hg)
Log Koa (Koawin est ): 9.709
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-005
Octanol/air (Koa) model: 0.00126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000527
Mackay model : 0.00117
Octanol/air (Koa) model: 0.0913
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2097 E-12 cm3/molecule-sec
Half-Life = 4.841 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 58.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000847 (Junge-Pankow, Mackay avg)
0.0913 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.392 L/kg (MCI method)
Log Koc: 0.643 (MCI method)
Koc : 5.786 L/kg (Kow method)
Log Koc: 0.762 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.8333 days (HL = 0.01468 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9029)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9029)
log Kow used: -0.60 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.414E+008 hours (2.256E+007 days)
Half-Life from Model Lake : 5.906E+009 hours (2.461E+008 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 2.69e-005 116 1000
Water 34.3 360 1000
Soil 65.6 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 611 hr