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CAS Num: 000108-98-5
SMILES : Sc(cccc1)c1
CHEM : Benzenethiol
MOL FOR: C6 H6 S1
MOL WT : 110.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.69
Log Kow (Exper. database match) = 2.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 217 (Mean VP of Antoine & Grain methods)
MP (exp database): -14.9 deg C
BP (exp database): 169.1 deg C
VP (exp database): 1.93E+00 mm Hg (2.57E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 765.5
log Kow used: 2.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 835 mg/L (25 deg C)
Exper. Ref: WAKITA,K ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 224.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.22E-004 atm-m3/mole (5.29E+001 Pa-m3/mole)
Group Method: 3.38E-004 atm-m3/mole (3.42E+001 Pa-m3/mole)
Exper Database: 3.35E-04 atm-m3/mole (3.39E+001 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: 3.087E-004 atm-m3/mole (3.128E+001 Pa-m3/mole)
VP: 1.63 mm Hg (source: MPBPVP)
WS: 766 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (exp database)
Log Kaw used: -1.863 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.383
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8232
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9777 (weeks )
Biowin4 (Primary Survey Model) : 3.6937 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4255
Biowin6 (MITI Non-Linear Model): 0.4864
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 257 Pa (1.93 mm Hg)
Log Koa (Koawin est ): 4.383
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-008
Octanol/air (Koa) model: 5.93E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.21E-007
Mackay model : 9.33E-007
Octanol/air (Koa) model: 4.74E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3188 E-12 cm3/molecule-sec
Half-Life = 0.945 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.340 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.77E-007 (Junge-Pankow, Mackay avg)
4.74E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 153.7 L/kg (Kow method)
Log Koc: 2.187 (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 = 1.330 (BCF = 21.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7441 days (HL = 0.1802 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.363 (BCF = 23.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.363 (BAF = 23.04)
log Kow used: 2.52 (expkow database)
Volatilization from Water:
Henry LC: 0.000335 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.905 hours
Half-Life from Model Lake : 119.7 hours (4.988 days)
Removal In Wastewater Treatment:
Total removal: 16.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.78 percent
Total to Air: 13.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.5 22.9 1000
Water 22 360 1000
Soil 74.3 720 1000
Sediment 0.236 3.24e+003 0
Persistence Time: 361 hr