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CAS Number:
SMILES : CCCCc1c(nc(c(n1)C)CCCC)C
CHEM : 2,5-dibutyl-3,6-dimethylpyrazine
MOL FOR: C14 H24 N2
MOL WT : 220.36
------------------------------ 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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000236 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0314 (Modified Grain method)
Subcooled liquid VP: 0.00115 mm Hg (25 deg C, Mod-Grain method)
: 0.153 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.585
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0937 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.37E-005 atm-m3/mole (2.40E+000 Pa-m3/mole)
Group Method: 2.34E-007 atm-m3/mole (2.37E-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: 4.317E-005 atm-m3/mole (4.374E+000 Pa-m3/mole)
VP: 0.000236 mm Hg (source: MPBPVP)
WS: 1.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -3.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0782
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0095 (weeks )
Biowin4 (Primary Survey Model) : 3.7938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2266
Biowin6 (MITI Non-Linear Model): 0.1527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8417
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): 0.153 Pa (0.00115 mm Hg)
Log Koa (Koawin est ): 8.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-005
Octanol/air (Koa) model: 3.05E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000706
Mackay model : 0.00156
Octanol/air (Koa) model: 0.00243
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2562 E-12 cm3/molecule-sec
Half-Life = 1.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.515 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00113 (Junge-Pankow, Mackay avg)
0.00243 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.022E+004 L/kg (MCI method)
Log Koc: 4.010 (MCI method)
Koc : 1.36E+004 L/kg (Kow method)
Log Koc: 4.133 (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 = 3.016 (BCF = 1038 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0220 days (HL = 0.9507 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.580 (BCF = 380.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.583 (BAF = 382.6)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 2.37E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 38.19 hours (1.591 days)
Half-Life from Model Lake : 541.1 hours (22.54 days)
Removal In Wastewater Treatment:
Total removal: 80.16 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.27 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.89 25 1000
Water 21.3 360 1000
Soil 70.3 720 1000
Sediment 6.46 3.24e+003 0
Persistence Time: 493 hr