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CAS Number:
SMILES : CCCCCc1c(nc(c(n1)C)CCCCC)C
CHEM : 2,5-dimethyl-3,6-dipentylpyrazine
MOL FOR: C16 H28 N2
MOL WT : 248.41
------------------------------ 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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.77E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00503 (Modified Grain method)
Subcooled liquid VP: 0.000278 mm Hg (25 deg C, Mod-Grain method)
: 0.0371 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1618
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.67434 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.18E-005 atm-m3/mole (4.23E+000 Pa-m3/mole)
Group Method: 4.66E-007 atm-m3/mole (4.72E-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: 7.616E-005 atm-m3/mole (7.717E+000 Pa-m3/mole)
VP: 3.77E-005 mm Hg (source: MPBPVP)
WS: 0.162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -2.767 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0648
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9475 (weeks )
Biowin4 (Primary Survey Model) : 3.7534 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2420
Biowin6 (MITI Non-Linear Model): 0.1591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7897
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): 0.0371 Pa (0.000278 mm Hg)
Log Koa (Koawin est ): 8.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-005
Octanol/air (Koa) model: 0.000165
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00291
Mackay model : 0.00643
Octanol/air (Koa) model: 0.013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0823 E-12 cm3/molecule-sec
Half-Life = 0.818 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.811 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00467 (Junge-Pankow, Mackay avg)
0.013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.396E+004 L/kg (MCI method)
Log Koc: 4.531 (MCI method)
Koc : 4.737E+004 L/kg (Kow method)
Log Koc: 4.675 (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 = 2.290 (BCF = 194.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2563 days (HL = 1.804 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.780 (BCF = 603)
Log BAF Arnot-Gobas method (upper trophic) = 2.855 (BAF = 716)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 4.18E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.68 hours
Half-Life from Model Lake : 390.5 hours (16.27 days)
Removal In Wastewater Treatment:
Total removal: 92.40 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 19.6 1000
Water 18 360 1000
Soil 64.2 720 1000
Sediment 16.4 3.24e+003 0
Persistence Time: 541 hr