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CAS Number: 17372-87-1
SMILES : c12OC4=C(Br)C(=O)C(Br)=CC4=C(c3c(C(=O)O([Na]))cccc3)c1cc(Br)c(O([Na])
)c2Br
CHEM : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabro
mo-3',6'-dihydroxy-, disodium salt
MOL FOR: C20 H6 Br4 O5 Na2
MOL WT : 691.86
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 839.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.39E-018 (Modified Grain method)
MP (exp database): 295.5 deg C
Subcooled liquid VP: 2.62E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.49E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1090
log Kow used: -1.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.017914 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 : 6.44E-020 atm-m3/mole (6.52E-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: 2.121E-023 atm-m3/mole (2.149E-018 Pa-m3/mole)
VP: 2.54E-020 mm Hg (source: MPBPVP)
WS: 1.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.68 (KowWin est)
Log Kaw used: -17.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5575
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6169 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7791 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1131
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1360
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): 3.49E-015 Pa (2.62E-017 mm Hg)
Log Koa (Koawin est ): 15.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E+008
Octanol/air (Koa) model: 1.95E+003
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 = 31.9480 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.018 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 81.672501 E-17 cm3/molecule-sec
Half-Life = 0.014 Days (at 7E11 mol/cm3)
Half-Life = 20.206 Min
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 : 0.4414 L/kg (Kow method)
Log Koc: -0.355 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3279 days (HL = 2.128 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 773)
Log BAF Arnot-Gobas method (upper trophic) = 2.895 (BAF = 784.4)
log Kow used: 4.80 (estimated)
Volatilization from Water:
Henry LC: 6.44E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.391E+016 hours (9.964E+014 days)
Half-Life from Model Lake : 2.609E+017 hours (1.087E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00128 0.323 1000
Water 4.3 4.32e+003 1000
Soil 87.2 8.64e+003 1000
Sediment 8.5 3.89e+004 0
Persistence Time: 6.64e+003 hr