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CAS Number:
SMILES : Cc1nc(CCCCCC)c(C)nc1CCCCCC
CHEM : 2,5-dihexyl-3,6-dimethylpyrazine
MOL FOR: C18 H32 N2
MOL WT : 276.47
------------------------------ 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) = 7.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.04E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000939 (Modified Grain method)
Subcooled liquid VP: 7.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0103 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01631
log Kow used: 7.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.063286 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.36E-005 atm-m3/mole (7.46E+000 Pa-m3/mole)
Group Method: 9.30E-007 atm-m3/mole (9.42E-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: 1.570E-004 atm-m3/mole (1.591E+001 Pa-m3/mole)
VP: 7.04E-006 mm Hg (source: MPBPVP)
WS: 0.0163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.04 (KowWin est)
Log Kaw used: -2.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0515
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8855 (weeks )
Biowin4 (Primary Survey Model) : 3.7129 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2573
Biowin6 (MITI Non-Linear Model): 0.1658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7377
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): 0.0103 Pa (7.71E-005 mm Hg)
Log Koa (Koawin est ): 9.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000292
Octanol/air (Koa) model: 0.000895
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0104
Mackay model : 0.0228
Octanol/air (Koa) model: 0.0668
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9084 E-12 cm3/molecule-sec
Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.068 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0166 (Junge-Pankow, Mackay avg)
0.0668 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.128E+005 L/kg (MCI method)
Log Koc: 5.052 (MCI method)
Koc : 1.65E+005 L/kg (Kow method)
Log Koc: 5.218 (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 = 3.508 (BCF = 3219 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5346 days (HL = 3.425 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.624 (BCF = 421.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.395 (BAF = 2485)
log Kow used: 7.04 (estimated)
Volatilization from Water:
Henry LC: 7.36E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.92 hours
Half-Life from Model Lake : 302.2 hours (12.59 days)
Removal In Wastewater Treatment:
Total removal: 93.86 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 16.1 1000
Water 14.5 360 1000
Soil 56.1 720 1000
Sediment 28.3 3.24e+003 0
Persistence Time: 622 hr