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CAS Number: 14882-18-9
SMILES : O=C1C[Bi](O)Cc2c1cccc2
CHEM : Bismuth, (2-hydroxybenzoato-o1,o2)oxo-
MOL FOR: C9 H9 O2 Bi1
MOL WT : 358.15
------------------------------ 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) = 2.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.07E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000809 (Modified Grain method)
Subcooled liquid VP: 3.01E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00402 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 43.97
log Kow used: 2.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0259e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
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: 6.506E-008 atm-m3/mole (6.592E-003 Pa-m3/mole)
VP: 6.07E-006 mm Hg (source: MPBPVP)
WS: 44 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) : 0.5839
Biowin2 (Non-Linear Model) : 0.0738
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3852 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2387
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0649
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): 0.00401 Pa (3.01E-005 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000748
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0263
Mackay model : 0.0564
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.9017 E-12 cm3/molecule-sec
Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.141 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0414 (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 : 301.4 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 303 L/kg (Kow method)
Log Koc: 2.481 (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 = 0.704 (BCF = 5.058 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9849 days (HL = 0.1035 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.225 (BCF = 16.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.225 (BAF = 16.77)
log Kow used: 2.46 (estimated)
Volatilization from Water:
Henry LC: 6.51E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.703E+004 hours (709.7 days)
Half-Life from Model Lake : 1.86E+005 hours (7749 days)
Removal In Wastewater Treatment:
Total removal: 2.99 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.89 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 0.249 12.3 1000
Water 16.8 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.286 8.1e+003 0
Persistence Time: 1.28e+003 hr