SMILES : n(c(c(nc1C)CC)C)c1
CHEM : Pyrazine, 3-ethyl-2,5-dimethyl-
CAS NUM: 013360-65-1
MOL FOR: C8 H12 N2
MOL WT : 136.20
------------------------------ 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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 209.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.745 (Modified Grain method)
BP (exp database): 180.5 deg C
Subcooled liquid VP: 0.856 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): 1473
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7118.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.21E-006 atm-m3/mole
Group Method: 2.74E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.064E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -3.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.742
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8467
Biowin2 (Non-Linear Model) : 0.9430
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6736 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4456 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3428
Biowin6 (MITI Non-Linear Model): 0.3150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2042
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): 114 Pa (0.856 mm Hg)
Log Koa (Koawin est ): 5.742
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-008
Octanol/air (Koa) model: 1.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.49E-007
Mackay model : 2.1E-006
Octanol/air (Koa) model: 1.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2023 E-12 cm3/molecule-sec
Half-Life = 3.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.082 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 150.3
Log Koc: 2.177
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 = 0.896 (BCF = 7.877)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 5.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 200.1 hours (8.339 days)
Half-Life from Model Lake : 1542 hours (64.23 days)
Removal In Wastewater Treatment:
Total removal: 2.60 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.29 80.2 1000
Water 29.2 900 1000
Soil 68.4 1.8e+003 1000
Sediment 0.123 8.1e+003 0
Persistence Time: 828 hr