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CAS Number: 7128-64-5
SMILES : n1c2cc(C(C)(C)C)ccc2oc1c3sc(c4oc5ccc(C(C)(C)C)cc5n4)cc3
CHEM : Benzoxazole, 2,2 -(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
MOL FOR: C26 H26 N2 O2 S1
MOL WT : 430.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 570.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.3E-010 (Modified Grain method)
Subcooled liquid VP: 4.26E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.68E-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): 6.785e-006
log Kow used: 8.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00016855 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-012 atm-m3/mole (1.90E-007 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: 1.436E-007 atm-m3/mole (1.455E-002 Pa-m3/mole)
VP: 1.72E-012 mm Hg (source: MPBPVP)
WS: 6.79E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.61 (KowWin est)
Log Kaw used: -10.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.727
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1747
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8234 (months )
Biowin4 (Primary Survey Model) : 2.9197 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3654
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0732
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): 5.68E-008 Pa (4.26E-010 mm Hg)
Log Koa (Koawin est ): 18.727
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 52.8
Octanol/air (Koa) model: 1.31E+006
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 = 45.4315 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.825 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 : 1.578E+008 L/kg (MCI method)
Log Koc: 8.198 (MCI method)
Koc : 2.966E+007 L/kg (Kow method)
Log Koc: 7.472 (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 = 3.335 (BCF = 2160 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4974 days (HL = 31.43 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.140 (BCF = 138.1)
Log BAF Arnot-Gobas method (upper trophic) = 5.002 (BAF = 1.004e+005)
log Kow used: 8.61 (estimated)
Volatilization from Water:
Henry LC: 1.87E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.497E+008 hours (2.707E+007 days)
Half-Life from Model Lake : 7.087E+009 hours (2.953E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0105 5.65 1000
Water 1.2 1.44e+003 1000
Soil 39.7 2.88e+003 1000
Sediment 59.1 1.3e+004 0
Persistence Time: 5.86e+003 hr