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CAS Number: 13473-26-2
SMILES : O=C(OC(c(c(Oc1c(c(O)c(c2)Br)Br)c(c(O)c3Br)Br)c3)(c12)c4c(c(c(c5CL)CL)
CL)CL)c45
CHEM : Spiro isobenzofuran-1(3H),9'- 9H xanthen -3-one, 2',4',5',7'-tetrabro
mo-4,5,6,7-tetrachloro-3',6'-dihydroxy-
MOL FOR: C20 H4 Br4 CL4 O5
MOL WT : 785.68
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) = 9.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 727.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 319.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.37E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 4.49E-018 (Modified Grain method)
Subcooled liquid VP: 6.91E-017 mm Hg (25 deg C, Mod-Grain method)
: 9.22E-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): 2.178e-008
log Kow used: 9.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2106e-005 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 : 6.77E-019 atm-m3/mole (6.86E-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: 1.600E-012 atm-m3/mole (1.621E-007 Pa-m3/mole)
VP: 3.37E-020 mm Hg (source: MPBPVP)
WS: 2.18E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.49 (KowWin est)
Log Kaw used: -16.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4438
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0753 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.6708 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1820
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7868
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): 9.21E-015 Pa (6.91E-017 mm Hg)
Log Koa (Koawin est ): 26.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E+008
Octanol/air (Koa) model: 2.74E+013
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 = 1.9669 E-12 cm3/molecule-sec
Half-Life = 5.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.256 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 : 3.134E+007 L/kg (MCI method)
Log Koc: 7.496 (MCI method)
Koc : 3.862E+006 L/kg (Kow method)
Log Koc: 6.587 (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 = 2.905 (BCF = 802.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6785 days (HL = 0.2096 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.012 (BCF = 1.028)
Log BAF Arnot-Gobas method (upper trophic) = 0.018 (BAF = 1.041)
log Kow used: 9.49 (estimated)
Volatilization from Water:
Henry LC: 6.77E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.424E+015 hours (1.01E+014 days)
Half-Life from Model Lake : 2.644E+016 hours (1.102E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0187 131 1000
Water 1.65 4.32e+003 1000
Soil 65.3 8.64e+003 1000
Sediment 33.1 3.89e+004 0
Persistence Time: 1.15e+004 hr