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CAS Num: 012227-78-0
SMILES : c42Oc5c(I)c(O)c(I)cc5C3(c4cc(I)c(O)c2I)OC(=O)c1ccccc31
CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4
',5',7'-tetraiodo-, aluminum salt (3:2)
MOL FOR: C20 H8 I4 O5
MOL WT : 835.90
------------------------------ 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) = 8.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 726.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.15E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 8.19E-018 (Modified Grain method)
MP (exp database): 303 dec deg C
Subcooled liquid VP: 7.87E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.795e-007
log Kow used: 8.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 700 mg/L ( deg C)
Exper. Ref: Green, FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.27e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-019 atm-m3/mole (2.61E-014 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: 3.768E-013 atm-m3/mole (3.818E-008 Pa-m3/mole)
VP: 6.15E-020 mm Hg (source: MPBPVP)
WS: 1.8E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.02 (KowWin est)
Log Kaw used: -16.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.999
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.3311
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1549 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3655 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -2.5264
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4406
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): 1.05E-014 Pa (7.87E-017 mm Hg)
Log Koa (Koawin est ): 24.999
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E+008
Octanol/air (Koa) model: 2.45E+012
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 = 5.8653 E-12 cm3/molecule-sec
Half-Life = 1.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.883 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 1.937E+006 L/kg (MCI method)
Log Koc: 6.287 (MCI method)
Koc : 4.259E+005 L/kg (Kow method)
Log Koc: 5.629 (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 = 3.624 (BCF = 4212 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4343 days (HL = 0.003678 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.398)
Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.399)
log Kow used: 8.02 (estimated)
Volatilization from Water:
Henry LC: 2.57E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.587E+015 hours (2.744E+014 days)
Half-Life from Model Lake : 7.185E+016 hours (2.994E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00468 43.8 1000
Water 1.34 4.32e+003 1000
Soil 62 8.64e+003 1000
Sediment 36.7 3.89e+004 0
Persistence Time: 1.25e+004 hr