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CAS Number: 31274-51-8

SMILES : c1ccc(cc1)c2ccc(cc2)c3nc(nc(n3)c4ccc(cc4)c5ccccc5)c6ccc(cc6)c7ccccc7

CHEM :

MOL FOR: C39 H27 N3

MOL WT : 537.67

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 10.38

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

Boiling Pt (deg C): 792.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.06E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 1.42E-017 (Modified Grain method)

Subcooled liquid VP: 5.33E-016 mm Hg (25 deg C, Mod-Grain method)

: 7.11E-014 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.557e-007

log Kow used: 10.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3767e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Triazines, Aromatic

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

Bond Method : 2.48E-013 atm-m3/mole (2.51E-008 Pa-m3/mole)

Group Method: 1.90E-018 atm-m3/mole (1.92E-013 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: 1.349E-013 atm-m3/mole (1.367E-008 Pa-m3/mole)

VP: 1.06E-019 mm Hg (source: MPBPVP)

WS: 5.56E-007 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.38 (KowWin est)

Log Kaw used: -10.994 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.374

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8854

Biowin2 (Non-Linear Model) : 0.0070

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8312 (months )

Biowin4 (Primary Survey Model) : 3.0292 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5487

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1642

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): 7.11E-014 Pa (5.33E-016 mm Hg)

Log Koa (Koawin est ): 21.374

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

Mackay model : 4.22E+007

Octanol/air (Koa) model: 5.81E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.4765 E-12 cm3/molecule-sec

Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.344 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 11.216 (MCI method)

Koc : 3.489E+006 L/kg (Kow method)

Log Koc: 6.543 (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 v3.01):

Log BCF from regression-based method = 1.949 (BCF = 88.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 3.0794 days (HL = 1201 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.426 (BCF = 26.7)

Log BAF Arnot-Gobas method (upper trophic) = 5.083 (BAF = 1.211e+005)

log Kow used: 10.38 (estimated)

Volatilization from Water:

Henry LC: 2.48E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.474E+009 hours (2.281E+008 days)

Half-Life from Model Lake : 5.972E+010 hours (2.488E+009 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0732 14.7 1000

Water 1.29 1.44e+003 1000

Soil 34.7 2.88e+003 1000

Sediment 63.9 1.3e+004 0

Persistence Time: 5.22e+003 hr

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