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CAS Number: 146830-09-3

SMILES : CCOC1C(C(CO1)Cc2cc3c(cc2)OCO3)Cc4cc5c(cc4)OCO5

CHEM :

MOL FOR: C22 H24 O6

MOL WT : 384.43

------------------------------ 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) = 5.47

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

Boiling Pt (deg C): 480.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 203.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.48E-007 (Modified Grain method)

Subcooled liquid VP: 8.53E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.14E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.08189

log Kow used: 5.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0014897 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzodioxoles

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

Bond Method : 1.02E-013 atm-m3/mole (1.03E-008 Pa-m3/mole)

Group Method: 2.50E-006 atm-m3/mole (2.54E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.856E-009 atm-m3/mole (6.947E-004 Pa-m3/mole)

VP: 1.11E-009 mm Hg (source: MPBPVP)

WS: 0.0819 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.47 (KowWin est)

Log Kaw used: -11.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.850

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5068

Biowin2 (Non-Linear Model) : 0.6981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9501 (months )

Biowin4 (Primary Survey Model) : 3.4450 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4366

Biowin6 (MITI Non-Linear Model): 0.0950

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0778

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): 1.14E-005 Pa (8.53E-008 mm Hg)

Log Koa (Koawin est ): 16.850

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

Mackay model : 0.264

Octanol/air (Koa) model: 1.74E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.905

Mackay model : 0.955

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 124.2481 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.033 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.93 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.908E+004 L/kg (MCI method)

Log Koc: 4.691 (MCI method)

Koc : 7610 L/kg (Kow method)

Log Koc: 3.881 (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 = 3.274 (BCF = 1880 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8502 days (HL = 7.083 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.380 (BCF = 2398)

Log BAF Arnot-Gobas method (upper trophic) = 3.589 (BAF = 3880)

log Kow used: 5.47 (estimated)

Volatilization from Water:

Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.125E+010 hours (4.689E+008 days)

Half-Life from Model Lake : 1.228E+011 hours (5.116E+009 days)

Removal In Wastewater Treatment:

Total removal: 87.89 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 87.15 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 5.78e-006 2.07 1000

Water 5.86 1.44e+003 1000

Soil 73.1 2.88e+003 1000

Sediment 21 1.3e+004 0

Persistence Time: 3.59e+003 hr

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