This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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