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CAS Number: 14990-02-4

SMILES : c1ccc(cc1)C=Cc2cnc(cn2)C=Cc3ccccc3

CHEM : 2,5-bis(2-phenylethenyl)pyrazine

MOL FOR: C20 H16 N2

MOL WT : 284.36

------------------------------ 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) = 5.00

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

Boiling Pt (deg C): 419.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 158.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.62E-005 (Modified Grain method)

Subcooled liquid VP: 2.82E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000376 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.8081

log Kow used: 5.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.95507 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.54E-009 atm-m3/mole (1.56E-004 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: 5.649E-008 atm-m3/mole (5.724E-003 Pa-m3/mole)

VP: 1.22E-007 mm Hg (source: MPBPVP)

WS: 0.808 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.00 (KowWin est)

Log Kaw used: -7.201 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.201

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8683

Biowin2 (Non-Linear Model) : 0.9288

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6148 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4473 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0105

Biowin6 (MITI Non-Linear Model): 0.0159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1668

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): 0.000376 Pa (2.82E-006 mm Hg)

Log Koa (Koawin est ): 12.201

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

Mackay model : 0.00798

Octanol/air (Koa) model: 0.39

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.224

Mackay model : 0.39

Octanol/air (Koa) model: 0.969

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 116.6696 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 131.8696 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 50.399998 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.307 (Junge-Pankow, Mackay avg)

0.969 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.842E+005 L/kg (MCI method)

Log Koc: 5.685 (MCI method)

Koc : 1.228E+004 L/kg (Kow method)

Log Koc: 4.089 (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 = 2.968 (BCF = 928.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8013 days (HL = 6.329 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.298 (BCF = 1986)

Log BAF Arnot-Gobas method (upper trophic) = 3.368 (BAF = 2333)

log Kow used: 5.00 (estimated)

Volatilization from Water:

Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.411E+005 hours (2.671E+004 days)

Half-Life from Model Lake : 6.994E+006 hours (2.914E+005 days)

Removal In Wastewater Treatment:

Total removal: 77.70 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 77.02 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 0.00509 0.73 1000

Water 3.26 900 1000

Soil 42.4 1.8e+003 1000

Sediment 54.4 8.1e+003 0

Persistence Time: 3.06e+003 hr

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