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CAS Number: 50888-63-6
SMILES : n(c(cn1)C)c(C)c1CCCC
CHEM : PYRAZINE, 2-BUTYL-3,5-DIMETHYL-
MOL FOR: C10 H16 N2
MOL WT : 164.25
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0173 (Modified Grain method)
VP (Pa, 25 deg C) : 2.3 (Modified Grain method)
Subcooled liquid VP: 0.0317 mm Hg (25 deg C, Mod-Grain method)
: 4.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.9
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 723.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.18E-006 atm-m3/mole (9.30E-001 Pa-m3/mole)
Group Method: 5.48E-008 atm-m3/mole (5.55E-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: 2.324E-005 atm-m3/mole (2.354E+000 Pa-m3/mole)
VP: 0.0173 mm Hg (source: MPBPVP)
WS: 161 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -3.426 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9418
Biowin2 (Non-Linear Model) : 0.9860
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9100 (weeks )
Biowin4 (Primary Survey Model) : 3.6742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3582
Biowin6 (MITI Non-Linear Model): 0.3257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4700
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): 4.23 Pa (0.0317 mm Hg)
Log Koa (Koawin est ): 6.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.1E-007
Octanol/air (Koa) model: 7.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-005
Mackay model : 5.68E-005
Octanol/air (Koa) model: 6.01E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0597 E-12 cm3/molecule-sec
Half-Life = 1.765 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.181 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.12E-005 (Junge-Pankow, Mackay avg)
6.01E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 985.7 L/kg (MCI method)
Log Koc: 2.994 (MCI method)
Koc : 1038 L/kg (Kow method)
Log Koc: 3.016 (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 = 1.683 (BCF = 48.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4019 days (HL = 0.3964 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.03)
Log BAF Arnot-Gobas method (upper trophic) = 1.839 (BAF = 69.03)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 9.18E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 83.05 hours (3.46 days)
Half-Life from Model Lake : 1013 hours (42.23 days)
Removal In Wastewater Treatment:
Total removal: 6.70 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.09 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.67 42.4 1000
Water 23.9 360 1000
Soil 72.6 720 1000
Sediment 0.834 3.24e+003 0
Persistence Time: 475 hr