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CAS Number: 5089-22-5

SMILES : n1c2ccccc2oc1c3ccc(c5oc6ccccc6n5)c4ccccc34

CHEM : Benzoxazole, 2,2 -(1,4-naphthalenediyl)bis-

MOL FOR: C24 H14 N2 O2

MOL WT : 362.39

------------------------------ 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) = 6.15

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

Boiling Pt (deg C): 566.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 243.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.18E-010 (Modified Grain method)

Subcooled liquid VP: 5.56E-010 mm Hg (25 deg C, Mod-Grain method)

: 7.41E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002273

log Kow used: 6.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0031139 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.04E-014 atm-m3/mole (5.11E-009 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: 4.993E-010 atm-m3/mole (5.059E-005 Pa-m3/mole)

VP: 2.38E-012 mm Hg (source: MPBPVP)

WS: 0.00227 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.15 (KowWin est)

Log Kaw used: -11.686 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.836

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5750

Biowin2 (Non-Linear Model) : 0.1055

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3983 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3249 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2509

Biowin6 (MITI Non-Linear Model): 0.0019

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4999

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): 7.41E-008 Pa (5.56E-010 mm Hg)

Log Koa (Koawin est ): 17.836

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

Mackay model : 40.5

Octanol/air (Koa) model: 1.68E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.0777 E-12 cm3/molecule-sec

Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.210 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 : 6.726E+007 L/kg (MCI method)

Log Koc: 7.828 (MCI method)

Koc : 2.174E+005 L/kg (Kow method)

Log Koc: 5.337 (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 = 3.723 (BCF = 5290 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2730 days (HL = 18.75 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.678 (BCF = 4765)

Log BAF Arnot-Gobas method (upper trophic) = 4.847 (BAF = 7.026e+004)

log Kow used: 6.15 (estimated)

Volatilization from Water:

Henry LC: 5.04E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.211E+010 hours (9.214E+008 days)

Half-Life from Model Lake : 2.412E+011 hours (1.005E+010 days)

Removal In Wastewater Treatment:

Total removal: 92.70 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.93 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 0.000429 4.42 1000

Water 1.49 900 1000

Soil 39.6 1.8e+003 1000

Sediment 58.9 8.1e+003 0

Persistence Time: 4.14e+003 hr

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