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CAS Number: 19728-41-7
SMILES : Sc1ccccc1C(C)(C)C
CHEM : 2-tert-butylbenzenethiol
MOL FOR: C10 H14 S1
MOL WT : 166.28
------------------------------ 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):
Log Kow (KOWWIN v1.68 estimate) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0603 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.03 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.624
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1018 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-003 atm-m3/mole (1.37E+002 Pa-m3/mole)
Group Method: 7.39E-004 atm-m3/mole (7.48E+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: 1.730E-003 atm-m3/mole (1.753E+002 Pa-m3/mole)
VP: 0.0603 mm Hg (source: MPBPVP)
WS: 7.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -1.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.848
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4845
Biowin2 (Non-Linear Model) : 0.2543
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4544 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3192
Biowin6 (MITI Non-Linear Model): 0.2080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1186
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): 7.64 Pa (0.0573 mm Hg)
Log Koa (Koawin est ): 5.848
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93E-007
Octanol/air (Koa) model: 1.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-005
Mackay model : 3.14E-005
Octanol/air (Koa) model: 1.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0806 E-12 cm3/molecule-sec
Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.116 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.28E-005 (Junge-Pankow, Mackay avg)
1.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1639 L/kg (MCI method)
Log Koc: 3.215 (MCI method)
Koc : 9622 L/kg (Kow method)
Log Koc: 3.983 (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 = 2.699 (BCF = 499.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5234 days (HL = 3.338 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.010 (BCF = 1023)
Log BAF Arnot-Gobas method (upper trophic) = 3.019 (BAF = 1045)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 0.000739 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.337 hours
Half-Life from Model Lake : 133.6 hours (5.568 days)
Removal In Wastewater Treatment:
Total removal: 66.48 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 56.49 percent
Total to Air: 9.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 18.2 1000
Water 11.3 900 1000
Soil 86.3 1.8e+003 1000
Sediment 1.04 8.1e+003 0
Persistence Time: 825 hr