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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

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