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CAS Number: 607-80-7

SMILES : c1c(OCO2)c2ccc1C3OCC7C(c4ccc(OCO5)c5c4)OCC37

CHEM : Sesamin

MOL FOR: C20 H18 O6

MOL WT : 354.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.45

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 461.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 194.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.57E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.42E-006 (Modified Grain method)

MP (exp database): 124 deg C

Subcooled liquid VP: 2.48E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.31E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6.555

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.090419 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzodioxoles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.09E-015 atm-m3/mole (5.15E-010 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: 1.828E-009 atm-m3/mole (1.852E-004 Pa-m3/mole)

VP: 2.57E-008 mm Hg (source: MPBPVP)

WS: 6.55 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -12.682 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.132

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4118

Biowin2 (Non-Linear Model) : 0.5278

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1663 (months )

Biowin4 (Primary Survey Model) : 3.6255 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5754

Biowin6 (MITI Non-Linear Model): 0.3329

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1261

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): 3.31E-005 Pa (2.48E-007 mm Hg)

Log Koa (Koawin est ): 16.132

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0907

Octanol/air (Koa) model: 3.33E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.766

Mackay model : 0.879

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 128.6536 E-12 cm3/molecule-sec

Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.998 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.823 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.604E+004 L/kg (MCI method)

Log Koc: 4.205 (MCI method)

Koc : 580.8 L/kg (Kow method)

Log Koc: 2.764 (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 v3.00):

Log BCF from regression-based method = 1.945 (BCF = 88.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1614 days (HL = 1.45 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.304 (BAF = 201.2)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 5.09E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.165E+011 hours (9.022E+009 days)

Half-Life from Model Lake : 2.362E+012 hours (9.842E+010 days)

Removal In Wastewater Treatment:

Total removal: 11.94 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.77 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 3.83e-008 2 1000

Water 7.46 1.44e+003 1000

Soil 83.4 2.88e+003 1000

Sediment 9.13 1.3e+004 0

Persistence Time: 3.15e+003 hr

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