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CAS Number: 21109-95-5
SMILES : [Ba]=S
CHEM : Barium sulfide
MOL FOR: S1 Ba1
MOL WT : 169.39
------------------------------ 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):
*** WARNING: Inorganic Compound (Outside Estimation Domain)
Log Kow (KOWWIN v1.68 estimate) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.91E-007 (Modified Grain method)
Subcooled liquid VP: 7.37E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.83E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 773
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
*** WARNING: Wat Sol Estimation NOT Valid ***
Wat Sol (v1.01 est) = 3.0068e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
*** WARNING: Inorganic Compound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
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: 4.123E-013 atm-m3/mole (4.178E-008 Pa-m3/mole)
VP: 1.43E-009 mm Hg (source: MPBPVP)
WS: 773 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):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
*** WARNING: Estimation NOT VALID ***
Biowin1 (Linear Model) : 0.6669
Biowin2 (Non-Linear Model) : 0.6464
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8248 (weeks )
Biowin4 (Primary Survey Model) : 3.6034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2082
Biowin6 (MITI Non-Linear Model): 0.0859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 9.83E-006 Pa (7.37E-008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.305
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.917
Mackay model : 0.961
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.939 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
*** WARNING: Inorganic Coumpound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Koc : 13.22 L/kg (MCI method)
Log Koc: 1.121 (MCI method)
Koc : 86.1 L/kg (Kow method)
Log Koc: 1.935 (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 = 1.138 (BCF = 13.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2864 days (HL = 0.05172 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.943 (BCF = 8.764)
Log BAF Arnot-Gobas method (upper trophic) = 0.943 (BAF = 8.764)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 4.12E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.848E+009 hours (7.7E+007 days)
Half-Life from Model Lake : 2.016E+010 hours (8.4E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.42 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 0.000139 1e+005 1000
Water 29 360 1000
Soil 70.9 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 653 hr