SMILES : n(c(c(nc1C)C)C)c1
CHEM : Pyrazine, trimethyl-
CAS NUM: 014667-55-1
MOL FOR: C7 H10 N2
MOL WT : 122.17
------------------------------ 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) = 1.58
Log Kow (Exper. database match) = 0.95
Exper. Ref: Yamagami,C et al. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 189.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)
BP (exp database): 171.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.521e+004
log Kow used: 0.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21988 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.92E-006 atm-m3/mole
Group Method: 1.77E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.532E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.95 (exp database)
Log Kaw used: -3.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8534
Biowin2 (Non-Linear Model) : 0.9528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7046 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4659 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4813
Biowin6 (MITI Non-Linear Model): 0.5101
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3747
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): 176 Pa (1.32 mm Hg)
Log Koa (Koawin est ): 4.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-008
Octanol/air (Koa) model: 1.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-007
Mackay model : 1.36E-006
Octanol/air (Koa) model: 1.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3295 E-12 cm3/molecule-sec
Half-Life = 4.591 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 55.098 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 77.78
Log Koc: 1.891
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: 0.95 (expkow database)
Volatilization from Water:
Henry LC: 3.92E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 250.9 hours (10.45 days)
Half-Life from Model Lake : 1906 hours (79.41 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.7 110 1000
Water 48.4 900 1000
Soil 47.8 1.8e+003 1000
Sediment 0.101 8.1e+003 0
Persistence Time: 608 hr