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CAS Number: 70303-42-3

SMILES : Cc1cnc(c(n1)C)CC(C)C

CHEM : 3,5-dimethyl-2-(2-methylpropyl)pyrazine

MOL FOR: C10 H16 N2

MOL WT : 164.25

------------------------------ 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) = 2.98

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

Boiling Pt (deg C): 235.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0361 (Modified Grain method)

VP (Pa, 25 deg C) : 4.81 (Modified Grain method)

Subcooled liquid VP: 0.0551 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 185.9

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1213.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.18E-006 atm-m3/mole (9.30E-001 Pa-m3/mole)

Group Method: 6.58E-008 atm-m3/mole (6.67E-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: 4.197E-005 atm-m3/mole (4.252E+000 Pa-m3/mole)

VP: 0.0361 mm Hg (source: MPBPVP)

WS: 186 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -3.426 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.406

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8334

Biowin2 (Non-Linear Model) : 0.9174

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6116 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4052 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2091

Biowin6 (MITI Non-Linear Model): 0.1588

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4497

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): 7.35 Pa (0.0551 mm Hg)

Log Koa (Koawin est ): 6.406

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

Mackay model : 4.08E-007

Octanol/air (Koa) model: 6.25E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.47E-005

Mackay model : 3.27E-005

Octanol/air (Koa) model: 5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.0513 E-12 cm3/molecule-sec

Half-Life = 1.768 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.211 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.37E-005 (Junge-Pankow, Mackay avg)

5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 829.1 L/kg (MCI method)

Log Koc: 2.919 (MCI method)

Koc : 937.2 L/kg (Kow method)

Log Koc: 2.972 (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 = 1.634 (BCF = 43.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4531 days (HL = 0.3523 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.773 (BCF = 59.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.773 (BAF = 59.36)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 9.18E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 83.05 hours (3.46 days)

Half-Life from Model Lake : 1013 hours (42.23 days)

Removal In Wastewater Treatment:

Total removal: 6.00 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.39 percent

Total to Air: 0.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.24 42.4 1000

Water 17.9 900 1000

Soil 80 1.8e+003 1000

Sediment 0.822 8.1e+003 0

Persistence Time: 1.05e+003 hr

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