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CAS Num: 016423-68-0

SMILES : [Na]Oc1c(I)cc2C(c4ccccc4C(=O)O[Na])C3C=C(I)C(=O)C(I)=C3Oc2c1I

CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4

',5',7'-tetraiodo-, disodium salt

MOL FOR: C20 H8 I4 O5 Na2

MOL WT : 881.88

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -0.05

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

Boiling Pt (deg C): 904.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.49E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 1.13E-020 (Modified Grain method)

Subcooled liquid VP: 4.35E-019 mm Hg (25 deg C, Mod-Grain method)

: 5.8E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.29

log Kow used: -0.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8749e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Halides

Vinyl/Allyl Ethers

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

Bond Method : 4.83E-020 atm-m3/mole (4.89E-015 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: 4.302E-023 atm-m3/mole (4.359E-018 Pa-m3/mole)

VP: 8.49E-023 mm Hg (source: MPBPVP)

WS: 2.29 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.05 (KowWin est)

Log Kaw used: -17.705 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.655

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.6825

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2464 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4185 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.7446

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3759

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): 5.8E-017 Pa (4.35E-019 mm Hg)

Log Koa (Koawin est ): 17.655

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

Mackay model : 5.17E+010

Octanol/air (Koa) model: 1.11E+005

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 = 28.4119 E-12 cm3/molecule-sec

Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.518 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.955500 E-17 cm3/molecule-sec

Half-Life = 1.199 Days (at 7E11 mol/cm3)

Half-Life = 28.785 Hrs

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 : 1.665E+004 L/kg (MCI method)

Log Koc: 4.221 (MCI method)

Koc : 3.519 L/kg (Kow method)

Log Koc: 0.546 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8395 days (HL = 0.1447 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.599 (BAF = 39.76)

log Kow used: 6.44 (estimated)

Volatilization from Water:

Henry LC: 4.83E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.6E+016 hours (1.5E+015 days)

Half-Life from Model Lake : 3.927E+017 hours (1.636E+016 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.038 6.88 1000

Water 4.74 4.32e+003 1000

Soil 85.8 8.64e+003 1000

Sediment 9.39 3.89e+004 0

Persistence Time: 5.9e+003 hr

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