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CAS Num: 013925-03-6
SMILES : n(cc(n1)C)cc1CC
CHEM : PYRAZINE, 2-ETHYL-6-METHYL-
MOL FOR: C7 H10 N2
MOL WT : 122.17
------------------------------ 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) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 189.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.608 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 81 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4903
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21405 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.72E-006 atm-m3/mole (4.78E-001 Pa-m3/mole)
Group Method: 1.99E-008 atm-m3/mole (2.01E-003 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: 1.993E-005 atm-m3/mole (2.020E+000 Pa-m3/mole)
VP: 0.608 mm Hg (source: MPBPVP)
WS: 4.9E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -3.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7987
Biowin2 (Non-Linear Model) : 0.9189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7795 (weeks )
Biowin4 (Primary Survey Model) : 3.5344 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3513
Biowin6 (MITI Non-Linear Model): 0.3638
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0721
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): 73.7 Pa (0.553 mm Hg)
Log Koa (Koawin est ): 5.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.07E-008
Octanol/air (Koa) model: 4.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-006
Mackay model : 3.25E-006
Octanol/air (Koa) model: 3.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7293 E-12 cm3/molecule-sec
Half-Life = 3.919 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 47.028 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.36E-006 (Junge-Pankow, Mackay avg)
3.45E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 181.3 L/kg (MCI method)
Log Koc: 2.258 (MCI method)
Koc : 147.8 L/kg (Kow method)
Log Koc: 2.170 (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 = 0.674 (BCF = 4.718 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6711 days (HL = 0.2133 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.602 (BCF = 3.997)
Log BAF Arnot-Gobas method (upper trophic) = 0.602 (BAF = 3.997)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 4.72E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 138.2 hours (5.76 days)
Half-Life from Model Lake : 1601 hours (66.69 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.93 94.1 1000
Water 25.6 360 1000
Soil 70.2 720 1000
Sediment 0.227 3.24e+003 0
Persistence Time: 474 hr