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CAS Num: 000109-08-0
SMILES : n(ccnc1C)c1
CHEM : Pyrazine, methyl-
MOL FOR: C5 H6 N2
MOL WT : 94.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.43):
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)
VP (Pa, 25 deg C) : 972 (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 (1.07E+003 Pa) 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
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-006 atm-m3/mole (3.26E-001 Pa-m3/mole)
Group Method: 9.30E-009 atm-m3/mole (9.42E-004 Pa-m3/mole)
Exper Database: 2.20E-06 atm-m3/mole (2.23E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.123E-005 atm-m3/mole (1.138E+000 Pa-m3/mole)
VP: 7.29 mm Hg (source: MPBPVP)
WS: 8.04E+004 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
3.54E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.24 L/kg (MCI method)
Log Koc: 1.773 (MCI method)
Koc : 27.52 L/kg (Kow method)
Log Koc: 1.440 (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) = -0.8238 days (HL = 0.15 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.041)
Log BAF Arnot-Gobas method (upper trophic) = 0.018 (BAF = 1.041)
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: 259.2 hours (10.8 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 5.31 348 1000
Water 28.1 360 1000
Soil 66.5 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 477 hr