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CAS Number:
SMILES : CCCc1c(nc(c(n1)C)CCC)C
CHEM : 2,5-dimethyl-3,6-dipropylpyrazine
MOL FOR: C12 H20 N2
MOL WT : 192.31
------------------------------ 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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00179 (Modified Grain method)
VP (Pa, 25 deg C) : 0.238 (Modified Grain method)
Subcooled liquid VP: 0.00558 mm Hg (25 deg C, Mod-Grain method)
: 0.744 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.27
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 73.413 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)
Group Method: 1.17E-007 atm-m3/mole (1.19E-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: 2.966E-005 atm-m3/mole (3.006E+000 Pa-m3/mole)
VP: 0.00179 mm Hg (source: MPBPVP)
WS: 15.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -3.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8747
Biowin2 (Non-Linear Model) : 0.9300
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4748 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2962 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2112
Biowin6 (MITI Non-Linear Model): 0.1464
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2582
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): 0.744 Pa (0.00558 mm Hg)
Log Koa (Koawin est ): 7.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03E-006
Octanol/air (Koa) model: 5.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000146
Mackay model : 0.000322
Octanol/air (Koa) model: 0.00044
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4301 E-12 cm3/molecule-sec
Half-Life = 1.440 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.275 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000234 (Junge-Pankow, Mackay avg)
0.00044 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3078 L/kg (MCI method)
Log Koc: 3.488 (MCI method)
Koc : 3853 L/kg (Kow method)
Log Koc: 3.586 (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 = 2.368 (BCF = 233.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3685 days (HL = 0.428 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.203 (BCF = 159.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.203 (BAF = 159.6)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 62.01 hours (2.584 days)
Half-Life from Model Lake : 792.7 hours (33.03 days)
Removal In Wastewater Treatment:
Total removal: 34.73 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.89 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.07 34.6 1000
Water 16.5 900 1000
Soil 79.5 1.8e+003 1000
Sediment 2.9 8.1e+003 0
Persistence Time: 1.08e+003 hr