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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

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