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CAS Number:

SMILES : Cc1nccnc1C(C)C

CHEM : 2-isopropyl-3-methylpyrazine

MOL FOR: C8 H12 N2

MOL WT : 136.20

------------------------------ 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) = 1.94

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

Boiling Pt (deg C): 197.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.368 (Modified Grain method)

VP (Pa, 25 deg C) : 49.1 (Modified Grain method)

Subcooled liquid VP: 0.373 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1901

log Kow used: 1.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11613 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.26E-006 atm-m3/mole (6.35E-001 Pa-m3/mole)

Group Method: 2.74E-008 atm-m3/mole (2.78E-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: 3.469E-005 atm-m3/mole (3.515E+000 Pa-m3/mole)

VP: 0.368 mm Hg (source: MPBPVP)

WS: 1.9E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.94 (KowWin est)

Log Kaw used: -3.592 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.532

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7920

Biowin2 (Non-Linear Model) : 0.9028

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7485 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5142 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3559

Biowin6 (MITI Non-Linear Model): 0.3641

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0329

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): 49.7 Pa (0.373 mm Hg)

Log Koa (Koawin est ): 5.532

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

Mackay model : 6.03E-008

Octanol/air (Koa) model: 8.36E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.18E-006

Mackay model : 4.83E-006

Octanol/air (Koa) model: 6.68E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.1331 E-12 cm3/molecule-sec

Half-Life = 3.414 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 40.966 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.5E-006 (Junge-Pankow, Mackay avg)

6.68E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 289.3 L/kg (MCI method)

Log Koc: 2.461 (MCI method)

Koc : 249.2 L/kg (Kow method)

Log Koc: 2.397 (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 = 0.949 (BCF = 8.899 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4600 days (HL = 0.3467 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.962 (BCF = 9.163)

Log BAF Arnot-Gobas method (upper trophic) = 0.962 (BAF = 9.163)

log Kow used: 1.94 (estimated)

Volatilization from Water:

Henry LC: 6.26E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 110.3 hours (4.598 days)

Half-Life from Model Lake : 1302 hours (54.23 days)

Removal In Wastewater Treatment:

Total removal: 2.54 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.09 percent

Total to Air: 0.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.8 81.9 1000

Water 19.9 900 1000

Soil 78 1.8e+003 1000

Sediment 0.325 8.1e+003 0

Persistence Time: 1.02e+003 hr

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