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CAS Number: 18433-98-2

SMILES : n(cc(n1)C)c(C)c1CCC(C)C

CHEM : PYRAZINE, 2,5-DIMETHYL-3-(3-METHYLBUTYL)-

MOL FOR: C11 H18 N2

MOL WT : 178.28

------------------------------ 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) = 3.47

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

Boiling Pt (deg C): 253.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)

VP (Pa, 25 deg C) : 1.54 (Modified Grain method)

Subcooled liquid VP: 0.0222 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 60.71

log Kow used: 3.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 382.37 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.22E-005 atm-m3/mole (1.23E+000 Pa-m3/mole)

Group Method: 9.30E-008 atm-m3/mole (9.42E-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: 4.444E-005 atm-m3/mole (4.502E+000 Pa-m3/mole)

VP: 0.0115 mm Hg (source: MPBPVP)

WS: 60.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.47 (KowWin est)

Log Kaw used: -3.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.772

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8267

Biowin2 (Non-Linear Model) : 0.9010

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5806 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3849 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2168

Biowin6 (MITI Non-Linear Model): 0.1621

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4237

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): 2.96 Pa (0.0222 mm Hg)

Log Koa (Koawin est ): 6.772

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

Mackay model : 1.01E-006

Octanol/air (Koa) model: 1.45E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.66E-005

Mackay model : 8.11E-005

Octanol/air (Koa) model: 0.000116

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.3836 E-12 cm3/molecule-sec

Half-Life = 1.449 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.383 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.88E-005 (Junge-Pankow, Mackay avg)

0.000116 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1511 L/kg (MCI method)

Log Koc: 3.179 (MCI method)

Koc : 1749 L/kg (Kow method)

Log Koc: 3.243 (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 = 1.958 (BCF = 90.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3139 days (HL = 0.4854 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.092 (BCF = 123.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.092 (BAF = 123.5)

log Kow used: 3.47 (estimated)

Volatilization from Water:

Henry LC: 1.22E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 65.44 hours (2.727 days)

Half-Life from Model Lake : 825.8 hours (34.41 days)

Removal In Wastewater Treatment:

Total removal: 12.93 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.15 percent

Total to Air: 0.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 34.8 1000

Water 17.2 900 1000

Soil 80.3 1.8e+003 1000

Sediment 1.45 8.1e+003 0

Persistence Time: 1.06e+003 hr

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