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CAS Number: 99-26-3
SMILES : c12O[Bi](O)Oc1c(O)cc(C(=O)O)c2
CHEM : 1,3,2-Benzodioxabismole-5-carboxylic acid, 2,7-dihydroxy-
MOL FOR: C7 H5 O6 Bi1
MOL WT : 394.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.24E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.99E-007 (Modified Grain method)
Subcooled liquid VP: 1.53E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.04E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2568
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.058E-012 atm-m3/mole (1.072E-007 Pa-m3/mole)
VP: 5.24E-009 mm Hg (source: MPBPVP)
WS: 2.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8526
Biowin2 (Non-Linear Model) : 0.6778
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4725 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3266 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0027
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9915
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): 2.04E-005 Pa (1.53E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.147
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.842
Mackay model : 0.922
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.5361 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.466 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.882 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 202.3 L/kg (MCI method)
Log Koc: 2.306 (MCI method)
Koc : 5.897 L/kg (Kow method)
Log Koc: 0.771 (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) = -2.1685 days (HL = 0.006785 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.034)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.034)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 1.06E-012 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.098E+009 hours (4.577E+007 days)
Half-Life from Model Lake : 1.198E+010 hours (4.993E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 6.53e-005 2.93 1000
Water 14.4 900 1000
Soil 85.4 1.8e+003 1000
Sediment 0.171 8.1e+003 0
Persistence Time: 1.71e+003 hr