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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