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CAS Num: 005910-89-4

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

CHEM : Pyrazine, 2,3-dimethyl-


MOL WT : 108.14

------------------------------ 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) = 1.03

Log Kow (Exper. database match) = 0.54

Exper. Ref: YAMAGAMI,C ET AL. (1991)

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

Boiling Pt (deg C): 168.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.74 (Modified Grain method)

VP (Pa, 25 deg C) : 365 (Modified Grain method)

BP (exp database): 156 deg C

Subcooled liquid VP: 2.76 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.816e+004

log Kow used: 0.54 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 65250 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.55E-006 atm-m3/mole (3.60E-001 Pa-m3/mole)

Group Method: 1.28E-008 atm-m3/mole (1.30E-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: 1.022E-005 atm-m3/mole (1.035E+000 Pa-m3/mole)

VP: 2.74 mm Hg (source: MPBPVP)

WS: 3.82E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.54 (exp database)

Log Kaw used: -3.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.378

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8054

Biowin2 (Non-Linear Model) : 0.9326

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8105 (weeks )

Biowin4 (Primary Survey Model) : 3.5547 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4898

Biowin6 (MITI Non-Linear Model): 0.5642

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0983

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): 368 Pa (2.76 mm Hg)

Log Koa (Koawin est ): 4.378

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

Mackay model : 8.15E-009

Octanol/air (Koa) model: 5.86E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.94E-007

Mackay model : 6.52E-007

Octanol/air (Koa) model: 4.69E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.0081 E-12 cm3/molecule-sec

Half-Life = 10.611 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.73E-007 (Junge-Pankow, Mackay avg)

4.69E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 96.98 L/kg (MCI method)

Log Koc: 1.987 (MCI method)

Koc : 41.9 L/kg (Kow method)

Log Koc: 1.622 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9339 days (HL = 0.1164 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.078 (BCF = 1.196)

Log BAF Arnot-Gobas method (upper trophic) = 0.078 (BAF = 1.196)

log Kow used: 0.54 (expkow database)

Volatilization from Water:

Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 172.6 hours (7.19 days)

Half-Life from Model Lake : 1970 hours (82.07 days)

Removal In Wastewater Treatment:

Total removal: 2.06 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.18 255 1000

Water 26.7 360 1000

Soil 67.9 720 1000

Sediment 0.153 3.24e+003 0

Persistence Time: 477 hr

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