SMILES : n(ccnc1C)c1
CHEM : Pyrazine, methyl-
CAS NUM: 000109-08-0
MOL FOR: C5 H6 N2
MOL WT : 94.12
------------------------------ 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) = 0.49
Log Kow (Exper. database match) = 0.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 146.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.29 (Mean VP of Antoine & Grain methods)
MP (exp database): -29 deg C
BP (exp database): 137 deg C
VP (exp database): 8.06E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.038e+004
log Kow used: 0.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9037e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.22E-006 atm-m3/mole
Group Method: 9.30E-009 atm-m3/mole
Exper Database: 2.20E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.123E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (exp database)
Log Kaw used: -4.046 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.256
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7574
Biowin2 (Non-Linear Model) : 0.9046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9163 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4983
Biowin6 (MITI Non-Linear Model): 0.6169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
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): 1.07E+003 Pa (8.06 mm Hg)
Log Koa (Koawin est ): 4.256
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.79E-009
Octanol/air (Koa) model: 4.43E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-007
Mackay model : 2.23E-007
Octanol/air (Koa) model: 3.54E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.7364 E-12 cm3/molecule-sec
Half-Life = 14.524 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 29.05
Log Koc: 1.463
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: 0.21 (expkow database)
Volatilization from Water:
Henry LC: 2.2E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 390.1 hours (16.25 days)
Half-Life from Model Lake : 2909 hours (121.2 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.05 348 1000
Water 44 360 1000
Soil 48.9 720 1000
Sediment 0.0817 3.24e+003 0
Persistence Time: 384 hr