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CAS Number: 17398-16-2
SMILES : Cc1c(nc(c(n1)C)C)CC
CHEM : 2-ETHYL-3,5,6-TRIMETHYLPYRAZINE
MOL FOR: C9 H14 N2
MOL WT : 150.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0513 (Modified Grain method)
VP (Pa, 25 deg C) : 6.84 (Modified Grain method)
Subcooled liquid VP: 0.0799 mm Hg (25 deg C, Mod-Grain method)
: 10.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 437.7
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2342 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.75E-006 atm-m3/mole (5.82E-001 Pa-m3/mole)
Group Method: 3.79E-008 atm-m3/mole (3.84E-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: 2.317E-005 atm-m3/mole (2.347E+000 Pa-m3/mole)
VP: 0.0513 mm Hg (source: MPBPVP)
WS: 438 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -3.629 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8947
Biowin2 (Non-Linear Model) : 0.9602
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5678 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3569 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3343
Biowin6 (MITI Non-Linear Model): 0.2700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4806
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): 10.7 Pa (0.0799 mm Hg)
Log Koa (Koawin est ): 6.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-007
Octanol/air (Koa) model: 4.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.25E-005
Octanol/air (Koa) model: 3.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8503 E-12 cm3/molecule-sec
Half-Life = 2.778 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.335 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.63E-005 (Junge-Pankow, Mackay avg)
3.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 485.9 L/kg (MCI method)
Log Koc: 2.687 (MCI method)
Koc : 592.5 L/kg (Kow method)
Log Koc: 2.773 (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 = 1.396 (BCF = 24.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7576 days (HL = 0.1748 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.53)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 5.75E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 126.1 hours (5.252 days)
Half-Life from Model Lake : 1478 hours (61.58 days)
Removal In Wastewater Treatment:
Total removal: 3.80 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.37 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 66.7 1000
Water 18.8 900 1000
Soil 79.1 1.8e+003 1000
Sediment 0.505 8.1e+003 0
Persistence Time: 1.04e+003 hr