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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

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