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CAS Number: 543-80-6

SMILES : CC(=O)O[Ba]OC(=O)C

CHEM : Barium acetate

MOL FOR: C4 H6 O4 Ba1

MOL WT : 255.42

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -0.58

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 279.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)

MP (exp database): 255 deg C

Subcooled liquid VP: 0.00577 mm Hg (25 deg C, Mod-Grain method)

: 0.769 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6.869e+004

log Kow used: -0.58 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.66e+005 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol (Exper. database match) = 4e+005 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996); cold water

Water Sol (Exper. database match) = 2.87e+005 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol (Exper. database match) = 3.03e+005 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 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: 8.758E-011 atm-m3/mole (8.874E-006 Pa-m3/mole)

VP: 1.79E-005 mm Hg (source: MPBPVP)

WS: 6.87E+004 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) : 0.6259

Biowin2 (Non-Linear Model) : 0.3502

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6347 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4792 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0469

Biowin6 (MITI Non-Linear Model): 0.0081

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6769

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): 0.769 Pa (0.00577 mm Hg)

Log Koa (): not available

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.9E-006

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000141

Mackay model : 0.000312

Octanol/air (Koa) model: not available

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.0843 E-12 cm3/molecule-sec

Half-Life = 126.850 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000226 (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 : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.399 L/kg (Kow method)

Log Koc: 0.146 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8793 days (HL = 0.0132 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9028)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9028)

log Kow used: -0.58 (estimated)

Volatilization from Water:

Henry LC: 8.76E-011 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.068E+007 hours (4.452E+005 days)

Half-Life from Model Lake : 1.166E+008 hours (4.856E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00126 3.04e+003 1000

Water 44.8 900 1000

Soil 55.1 1.8e+003 1000

Sediment 0.0881 8.1e+003 0

Persistence Time: 994 hr

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