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CAS Number: 50888-62-5
SMILES : CCCCCc1ncc(nc1C)C
CHEM : 3,5-dimethyl-2-pentylpyrazine
MOL FOR: C11 H18 N2
MOL WT : 178.28
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00564 (Modified Grain method)
VP (Pa, 25 deg C) : 0.752 (Modified Grain method)
Subcooled liquid VP: 0.0131 mm Hg (25 deg C, Mod-Grain method)
: 1.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 52.54
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 228.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.23E+000 Pa-m3/mole)
Group Method: 7.73E-008 atm-m3/mole (7.84E-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: 2.518E-005 atm-m3/mole (2.551E+000 Pa-m3/mole)
VP: 0.00564 mm Hg (source: MPBPVP)
WS: 52.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9351
Biowin2 (Non-Linear Model) : 0.9829
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8790 (weeks )
Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3659
Biowin6 (MITI Non-Linear Model): 0.3311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4440
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): 1.75 Pa (0.0131 mm Hg)
Log Koa (Koawin est ): 6.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-006
Octanol/air (Koa) model: 1.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-005
Mackay model : 0.000137
Octanol/air (Koa) model: 0.00014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4727 E-12 cm3/molecule-sec
Half-Life = 1.431 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.97E-005 (Junge-Pankow, Mackay avg)
0.00014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1796 L/kg (MCI method)
Log Koc: 3.254 (MCI method)
Koc : 1937 L/kg (Kow method)
Log Koc: 3.287 (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 = 2.007 (BCF = 101.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2627 days (HL = 0.5461 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.152 (BCF = 141.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.152 (BAF = 141.9)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 1.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.44 hours (2.727 days)
Half-Life from Model Lake : 825.8 hours (34.41 days)
Removal In Wastewater Treatment:
Total removal: 14.76 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.98 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.37 34.3 1000
Water 23.5 360 1000
Soil 72.8 720 1000
Sediment 1.39 3.24e+003 0
Persistence Time: 475 hr