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CAS Number: 33332-28-4

SMILES : n1c(CL)cncc1N

CHEM : 2-Chloro-6-amino-pyrazine

MOL FOR: C4 H4 CL1 N3

MOL WT : 129.55

------------------------------ 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) = 0.52

Log Kow (Exper. database match) = 0.95

Exper. Ref: YAMAGAMI,C & TAKAO,N (1991)

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

Boiling Pt (deg C): 233.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0315 (Modified Grain method)

VP (Pa, 25 deg C) : 4.2 (Modified Grain method)

Subcooled liquid VP: 0.0614 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.426e+004

log Kow used: 0.95 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.0057e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

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

Bond Method : 4.82E-008 atm-m3/mole (4.89E-003 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.765E-007 atm-m3/mole (3.815E-002 Pa-m3/mole)

VP: 0.0315 mm Hg (source: MPBPVP)

WS: 1.43E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.95 (exp database)

Log Kaw used: -5.705 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.655

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2697

Biowin2 (Non-Linear Model) : 0.0599

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5713 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3871 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1916

Biowin6 (MITI Non-Linear Model): 0.0817

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0349

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): 8.19 Pa (0.0614 mm Hg)

Log Koa (Koawin est ): 6.655

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

Mackay model : 3.66E-007

Octanol/air (Koa) model: 1.11E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.32E-005

Mackay model : 2.93E-005

Octanol/air (Koa) model: 8.87E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.9324 E-12 cm3/molecule-sec

Half-Life = 1.197 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.369 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.13E-005 (Junge-Pankow, Mackay avg)

8.87E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.54 L/kg (MCI method)

Log Koc: 1.455 (MCI method)

Koc : 67.2 L/kg (Kow method)

Log Koc: 1.827 (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) = -0.9557 days (HL = 0.1107 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.220 (BCF = 1.658)

Log BAF Arnot-Gobas method (upper trophic) = 0.220 (BAF = 1.658)

log Kow used: 0.95 (expkow database)

Volatilization from Water:

Henry LC: 4.82E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.383E+004 hours (576.1 days)

Half-Life from Model Lake : 1.509E+005 hours (6289 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.363 28.7 1000

Water 28.3 900 1000

Soil 71.3 1.8e+003 1000

Sediment 0.0923 8.1e+003 0

Persistence Time: 1.11e+003 hr

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