SMILES : n(ccnc1)c1
CHEM : Pyrazine
CAS NUM: 000290-37-9
MOL FOR: C4 H4 N2
MOL WT : 80.09
------------------------------ 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) = -0.06
Log Kow (Exper. database match) = -0.26
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 124.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.66 (Modified Grain method)
MP (exp database): 55 deg C
BP (exp database): 115 deg C
VP (exp database): 1.08E+01 mm Hg at 25 deg C
Subcooled liquid VP: 21.4 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.181e+005
log Kow used: -0.26 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4309e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.92E-006 atm-m3/mole
Group Method: 6.74E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.668E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.26 (exp database)
Log Kaw used: -3.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7094
Biowin2 (Non-Linear Model) : 0.8666
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0222 (weeks )
Biowin4 (Primary Survey Model) : 3.7322 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5067
Biowin6 (MITI Non-Linear Model): 0.6669
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 2.85E+003 Pa (21.4 mm Hg)
Log Koa (Koawin est ): 3.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-009
Octanol/air (Koa) model: 1.13E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-008
Mackay model : 8.41E-008
Octanol/air (Koa) model: 9.04E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2300 E-12 cm3/molecule-sec
Half-Life = 46.504 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.1E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 17.93
Log Koc: 1.254
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -0.26 (expkow database)
Volatilization from Water:
Henry LC: 2.92E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 271.8 hours (11.32 days)
Half-Life from Model Lake : 2043 hours (85.11 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.13 1.12e+003 1000
Water 44.3 360 1000
Soil 47.5 720 1000
Sediment 0.0814 3.24e+003 0
Persistence Time: 382 hr