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CAS Number: 5242-49-9
SMILES : n1c2ccccc2oc1c3ccc(C=Cc4ccc(c5oc6ccc(C)cc6n5)cc4)cc3
CHEM : Benzoxazole, 2- 4- 2- 4-(2-benzoxazolyl)phenyl ethenyl phenyl -5-meth
yl-
MOL FOR: C29 H20 N2 O2
MOL WT : 428.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 617.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 267.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.45E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 7.26E-012 (Modified Grain method)
Subcooled liquid VP: 2.51E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.35E-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): 2.106e-005
log Kow used: 8.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3629e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-014 atm-m3/mole (1.33E-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: 1.459E-009 atm-m3/mole (1.478E-004 Pa-m3/mole)
VP: 5.45E-014 mm Hg (source: MPBPVP)
WS: 2.11E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.05 (KowWin est)
Log Kaw used: -12.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5982
Biowin2 (Non-Linear Model) : 0.0759
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1774 (months )
Biowin4 (Primary Survey Model) : 3.1610 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3855
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1142
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): 3.35E-009 Pa (2.51E-011 mm Hg)
Log Koa (Koawin est ): 20.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 896
Octanol/air (Koa) model: 5.14E+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 = 96.4767 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.0767 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.330 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.233 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 : 1.12E+009 L/kg (MCI method)
Log Koc: 9.049 (MCI method)
Koc : 9.687E+006 L/kg (Kow method)
Log Koc: 6.986 (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 = 3.609 (BCF = 4067 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4350 days (HL = 272.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1914)
Log BAF Arnot-Gobas method (upper trophic) = 6.716 (BAF = 5.194e+006)
log Kow used: 8.05 (estimated)
Volatilization from Water:
Henry LC: 1.31E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.252E+010 hours (3.855E+009 days)
Half-Life from Model Lake : 1.009E+012 hours (4.205E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00159 1.2 1000
Water 1.11 1.44e+003 1000
Soil 40 2.88e+003 1000
Sediment 58.9 1.3e+004 0
Persistence Time: 6.05e+003 hr