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CAS Number: 106-45-6
SMILES : Sc(ccc(c1)C)c1
CHEM : Benzenethiol, 4-methyl-
MOL FOR: C7 H8 S1
MOL WT : 124.20
------------------------------ 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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 196.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.29 (Modified Grain method)
VP (Pa, 25 deg C) : 38.6 (Modified Grain method)
MP (exp database): 43 deg C
BP (exp database): 195 deg C
VP (exp database): 6.45E-01 mm Hg (8.60E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.972 mm Hg (25 deg C, exp database VP )
: 130 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 167.9
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.619 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.76E-004 atm-m3/mole (5.84E+001 Pa-m3/mole)
Group Method: 3.62E-004 atm-m3/mole (3.67E+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: 2.823E-004 atm-m3/mole (2.860E+001 Pa-m3/mole)
VP: 0.29 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -1.628 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7431
Biowin2 (Non-Linear Model) : 0.8608
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8499 (weeks )
Biowin4 (Primary Survey Model) : 3.6000 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4170
Biowin6 (MITI Non-Linear Model): 0.4324
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0826
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): 130 Pa (0.972 mm Hg)
Log Koa (Koawin est ): 4.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E-008
Octanol/air (Koa) model: 1.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.36E-007
Mackay model : 1.85E-006
Octanol/air (Koa) model: 1.42E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0112 E-12 cm3/molecule-sec
Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.161 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.34E-006 (Junge-Pankow, Mackay avg)
1.42E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 375.3 L/kg (MCI method)
Log Koc: 2.574 (MCI method)
Koc : 635.2 L/kg (Kow method)
Log Koc: 2.803 (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 = 1.800 (BCF = 63.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1333 days (HL = 0.7357 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.056 (BCF = 113.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.056 (BAF = 113.7)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.94 hours
Half-Life from Model Lake : 125.5 hours (5.23 days)
Removal In Wastewater Treatment:
Total removal: 20.79 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.47 percent
Total to Air: 13.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.73 18.3 1000
Water 20.5 360 1000
Soil 76.4 720 1000
Sediment 0.319 3.24e+003 0
Persistence Time: 378 hr