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CAS Num: 013925-06-9

SMILES : n(c(c(nc1)CC(C)C)C)c1

CHEM : Pyrazine, 2-methyl-3-(2-methylpropyl)-

MOL FOR: C9 H14 N2

MOL WT : 150.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.43

Log Kow (Exper. database match) = 1.96

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 217.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.11 (Modified Grain method)

VP (Pa, 25 deg C) : 14.7 (Modified Grain method)

Subcooled liquid VP: 0.141 mm Hg (25 deg C, Mod-Grain method)

: 18.8 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1604

log Kow used: 1.96 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3719.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.32E-006 atm-m3/mole (8.43E-001 Pa-m3/mole)

Group Method: 4.77E-008 atm-m3/mole (4.83E-003 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: 1.356E-005 atm-m3/mole (1.374E+000 Pa-m3/mole)

VP: 0.11 mm Hg (source: MPBPVP)

WS: 1.6E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.96 (exp database)

Log Kaw used: -3.468 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.428

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7854

Biowin2 (Non-Linear Model) : 0.8839

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7175 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4939 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2176

Biowin6 (MITI Non-Linear Model): 0.1901

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1733

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): 18.8 Pa (0.141 mm Hg)

Log Koa (Koawin est ): 5.428

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.6E-007

Octanol/air (Koa) model: 6.58E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.76E-006

Mackay model : 1.28E-005

Octanol/air (Koa) model: 5.26E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.7371 E-12 cm3/molecule-sec

Half-Life = 2.258 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.095 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.26E-006 (Junge-Pankow, Mackay avg)

5.26E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 516.8 L/kg (MCI method)

Log Koc: 2.713 (MCI method)

Koc : 255.7 L/kg (Kow method)

Log Koc: 2.408 (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 = 0.960 (BCF = 9.124 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5557 days (HL = 0.2782 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.965 (BCF = 9.216)

Log BAF Arnot-Gobas method (upper trophic) = 0.965 (BAF = 9.216)

log Kow used: 1.96 (expkow database)

Volatilization from Water:

Henry LC: 8.32E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 87.5 hours (3.646 days)

Half-Life from Model Lake : 1057 hours (44.06 days)

Removal In Wastewater Treatment:

Total removal: 2.67 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.11 percent

Total to Air: 0.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.45 54.2 1000

Water 18.6 900 1000

Soil 79.4 1.8e+003 1000

Sediment 0.531 8.1e+003 0

Persistence Time: 1.03e+003 hr

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