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CAS Number: 6159-49-5
SMILES : c1c(ncn1)C=CC(=O)O([Na])
CHEM :
MOL FOR: C6 H5 N2 O2 Na1
MOL WT : 160.11
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = -3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.11E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.81E-010 (Modified Grain method)
Subcooled liquid VP: 5.02E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.7E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3851e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.05E-012 atm-m3/mole (9.17E-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: 4.445E-019 atm-m3/mole (4.504E-014 Pa-m3/mole)
VP: 2.11E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.67 (KowWin est)
Log Kaw used: -9.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7545
Biowin2 (Non-Linear Model) : 0.8443
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2585 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0340 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5112
Biowin6 (MITI Non-Linear Model): 0.4925
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6849
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): 6.69E-008 Pa (5.02E-010 mm Hg)
Log Koa (Koawin est ): 5.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 44.8
Octanol/air (Koa) model: 1.42E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5856 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 56.2456 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.395 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.282 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.03343 L/kg (Kow method)
Log Koc: -1.476 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1753 days (HL = 0.06679 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.000 (BCF = 0.9991)
Log BAF Arnot-Gobas method (upper trophic) = -0.000 (BAF = 0.9991)
log Kow used: 0.14 (estimated)
Volatilization from Water:
Henry LC: 9.05E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.186E+007 hours (3.411E+006 days)
Half-Life from Model Lake : 8.93E+008 hours (3.721E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.344 4.05 1000
Water 32.4 208 1000
Soil 67.2 416 1000
Sediment 0.0682 1.87e+003 0
Persistence Time: 318 hr