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CAS Number: 29461-04-9
SMILES : CCCCc1ncc(nc1)C
CHEM : 2-butyl-5-methylpyrazine
MOL FOR: C9 H14 N2
MOL WT : 150.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0586 (Modified Grain method)
VP (Pa, 25 deg C) : 7.82 (Modified Grain method)
Subcooled liquid VP: 0.0798 mm Hg (25 deg C, Mod-Grain method)
: 10.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 546
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2219.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.32E-006 atm-m3/mole (8.43E-001 Pa-m3/mole)
Group Method: 3.97E-008 atm-m3/mole (4.02E-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: 2.122E-005 atm-m3/mole (2.150E+000 Pa-m3/mole)
VP: 0.0586 mm Hg (source: MPBPVP)
WS: 546 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -3.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8938
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0158 (weeks )
Biowin4 (Primary Survey Model) : 3.7630 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3667
Biowin6 (MITI Non-Linear Model): 0.3752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1937
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): 10.6 Pa (0.0798 mm Hg)
Log Koa (Koawin est ): 5.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-007
Octanol/air (Koa) model: 2.33E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.26E-005
Octanol/air (Koa) model: 1.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7455 E-12 cm3/molecule-sec
Half-Life = 2.254 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.047 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.64E-005 (Junge-Pankow, Mackay avg)
1.87E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 602.1 L/kg (MCI method)
Log Koc: 2.780 (MCI method)
Koc : 515.1 L/kg (Kow method)
Log Koc: 2.712 (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 v3.01):
Log BCF from regression-based method = 1.322 (BCF = 20.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3586 days (HL = 0.4379 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.457 (BCF = 28.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.457 (BAF = 28.64)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 8.32E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 87.5 hours (3.646 days)
Half-Life from Model Lake : 1057 hours (44.06 days)
Removal In Wastewater Treatment:
Total removal: 3.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.01 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.07 54.1 1000
Water 24.2 360 1000
Soil 72.2 720 1000
Sediment 0.556 3.24e+003 0
Persistence Time: 475 hr