SMILES : n(cc(nc1C)C)c1
CHEM : Pyrazine, 2,6-dimethyl-
CAS NUM: 000108-50-9
MOL FOR: C6 H8 N2
MOL WT : 108.14
------------------------------ 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) = 1.03
Log Kow (Exper. database match) = 0.54
Exper. Ref: Yamagami,C et al. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 168.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75 (Modified Grain method)
MP (exp database): 47.5 deg C
BP (exp database): 155.6 deg C
Subcooled liquid VP: 2.82 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.816e+004
log Kow used: 0.54 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65250 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.55E-006 atm-m3/mole
Group Method: 1.28E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.525E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.54 (exp database)
Log Kaw used: -3.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8054
Biowin2 (Non-Linear Model) : 0.9326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8105 (weeks )
Biowin4 (Primary Survey Model) : 3.5547 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4898
Biowin6 (MITI Non-Linear Model): 0.5642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0983
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): 376 Pa (2.82 mm Hg)
Log Koa (Koawin est ): 4.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-009
Octanol/air (Koa) model: 5.86E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-007
Mackay model : 6.38E-007
Octanol/air (Koa) model: 4.69E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8395 E-12 cm3/molecule-sec
Half-Life = 5.815 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 69.775 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.63E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 47.05
Log Koc: 1.673
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: 0.54 (expkow database)
Volatilization from Water:
Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 260.3 hours (10.85 days)
Half-Life from Model Lake : 1970 hours (82.07 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.22 140 1000
Water 44.1 360 1000
Soil 49.6 720 1000
Sediment 0.0833 3.24e+003 0
Persistence Time: 371 hr