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CAS Number: 132-65-0
SMILES : s(c(c(c1cccc2)ccc3)c3)c12
CHEM : Dibenzothiophene
MOL FOR: C12 H8 S1
MOL WT : 184.26
------------------------------ 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) = 4.17
Log Kow (Exper. database match) = 4.38
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.84E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00912 (Modified Grain method)
MP (exp database): 97 deg C
BP (exp database): 332.5 deg C
VP (exp database): 2.05E-04 mm Hg (2.73E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00106 mm Hg (25 deg C, exp database VP )
: 0.141 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7405
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.47 mg/L (25 deg C)
Exper. Ref: HASSETT,JJ ET AL. (1980A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4753 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.79E-005 atm-m3/mole (2.83E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.38E-05 atm-m3/mole (3.42E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.239E-005 atm-m3/mole (2.269E+000 Pa-m3/mole)
VP: 6.84E-005 mm Hg (source: MPBPVP)
WS: 0.741 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (exp database)
Log Kaw used: -2.860 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7920 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2297
Biowin6 (MITI Non-Linear Model): 0.1379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0726
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4418
BioHC Half-Life (days) : 27.6542
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.141 Pa (0.00106 mm Hg)
Log Koa (Koawin est ): 7.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-005
Octanol/air (Koa) model: 4.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000766
Mackay model : 0.0017
Octanol/air (Koa) model: 0.000341
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1000 E-12 cm3/molecule-sec
Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.846 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00123 (Junge-Pankow, Mackay avg)
0.000341 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9161 L/kg (MCI method)
Log Koc: 3.962 (MCI method)
Koc : 6324 L/kg (Kow method)
Log Koc: 3.801 (Kow method)
Experimental Log Koc: 4.05 (database)
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 = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0452 days (HL = 0.9012 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.113 (BCF = 1298)
Log BAF Arnot-Gobas method (upper trophic) = 3.134 (BAF = 1360)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 3.38E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 24.9 hours (1.037 days)
Half-Life from Model Lake : 385.4 hours (16.06 days)
Removal In Wastewater Treatment:
Total removal: 50.21 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.86 percent
Total to Air: 0.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.29 31.7 1000
Water 21 360 1000
Soil 70.9 720 1000
Sediment 5.76 3.24e+003 0
Persistence Time: 490 hr