4-tert-Butylbenzenethiol C10H14S structure

C10H14S structure
Molecular Formula C10H14S
Average mass 166.283 Da
Density 1.0±0.1 g/cm3
Boiling Point 230.5±19.0 °C at 760 mmHg
Flash Point 96.9±8.5 °C
Molar Refractivity 52.8±0.3 cm3
Polarizability 20.9±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 168.7±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 230.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 96.9±8.5 °C
Index of Refraction: 1.538
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.07
ACD/KOC (pH 5.5): 2791.27
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 92.69
ACD/KOC (pH 7.4): 553.94
Polar Surface Area: 39 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 168.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 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)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 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 v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.35E-003 atm-m3/mole
 Group Method: 7.39E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.730E-003 atm-m3/mole

 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,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1912
 Log Koc: 3.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.838 (BCF = 688.9)
 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 1.02 18.2 1000 
 Water 8.79 900 1000 
 Soil 82.1 1.8e+003 1000 
 Sediment 8.09 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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