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CAS Number: 1533-45-5
SMILES : n1c2ccccc2oc1c3ccc(C=Cc4ccc(c5oc6ccccc6n5)cc4)cc3
CHEM : Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-
MOL FOR: C28 H18 N2 O2
MOL WT : 414.47
------------------------------ 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) = 7.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 606.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71E-011 (Modified Grain method)
Subcooled liquid VP: 5.06E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.74E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.559e-005
log Kow used: 7.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014147 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-014 atm-m3/mole (1.20E-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: 9.235E-010 atm-m3/mole (9.357E-005 Pa-m3/mole)
VP: 1.28E-013 mm Hg (source: MPBPVP)
WS: 7.56E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.50 (KowWin est)
Log Kaw used: -12.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.813
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5502
Biowin2 (Non-Linear Model) : 0.0533
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2833 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2498 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3770
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8378
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): 6.75E-009 Pa (5.06E-011 mm Hg)
Log Koa (Koawin est ): 19.813
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 445
Octanol/air (Koa) model: 1.6E+007
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 = 94.0396 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 101.6396 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.263 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 6.983E+008 L/kg (MCI method)
Log Koc: 8.844 (MCI method)
Koc : 3.227E+006 L/kg (Kow method)
Log Koc: 6.509 (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 = 3.877 (BCF = 7541 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4783 days (HL = 300.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.664 (BCF = 4612)
Log BAF Arnot-Gobas method (upper trophic) = 6.889 (BAF = 7.746e+006)
log Kow used: 7.50 (estimated)
Volatilization from Water:
Henry LC: 1.19E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.002E+011 hours (4.174E+009 days)
Half-Life from Model Lake : 1.093E+012 hours (4.553E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.00116 1.21 1000
Water 1.5 900 1000
Soil 38.9 1.8e+003 1000
Sediment 59.6 8.1e+003 0
Persistence Time: 4.07e+003 hr