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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