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CAS Number:
SMILES : Cc1nc(CCCCCC)c(C)nc1C
CHEM : 2-hexyl-3,5,6-trimethylpyrazine
MOL FOR: C13 H22 N2
MOL WT : 206.33
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000634 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0845 (Modified Grain method)
Subcooled liquid VP: 0.00248 mm Hg (25 deg C, Mod-Grain method)
: 0.33 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.931
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.873 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-005 atm-m3/mole (1.81E+000 Pa-m3/mole)
Group Method: 1.51E-007 atm-m3/mole (1.53E-002 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: 3.491E-005 atm-m3/mole (3.537E+000 Pa-m3/mole)
VP: 0.000634 mm Hg (source: MPBPVP)
WS: 4.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -3.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9764
Biowin2 (Non-Linear Model) : 0.9857
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7421 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5450 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3651
Biowin6 (MITI Non-Linear Model): 0.2898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6944
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): 0.331 Pa (0.00248 mm Hg)
Log Koa (Koawin est ): 7.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-006
Octanol/air (Koa) model: 1.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000328
Mackay model : 0.000725
Octanol/air (Koa) model: 0.00102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4531 E-12 cm3/molecule-sec
Half-Life = 1.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.578 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000526 (Junge-Pankow, Mackay avg)
0.00102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5360 L/kg (MCI method)
Log Koc: 3.729 (MCI method)
Koc : 7192 L/kg (Kow method)
Log Koc: 3.857 (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 = 2.692 (BCF = 492.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1668 days (HL = 0.6811 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.428 (BCF = 268)
Log BAF Arnot-Gobas method (upper trophic) = 2.429 (BAF = 268.2)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 1.78E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.71 hours (2.03 days)
Half-Life from Model Lake : 651.9 hours (27.16 days)
Removal In Wastewater Treatment:
Total removal: 60.38 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.47 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.913 27.1 1000
Water 15.7 900 1000
Soil 78.5 1.8e+003 1000
Sediment 4.85 8.1e+003 0
Persistence Time: 1.1e+003 hr