2-(2-Thienyl)ethanol C6H8OS structure

C6H8OS structure
Molecular Formula C6H8OS
Average mass 128.192 Da
Density 1.2±0.1 g/cm3
Boiling Point 223.0±0.0 °C at 760 mmHg
Flash Point 101.1±0.0 °C
Molar Refractivity 35.7±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 45.5±3.0 dyne/cm
Molar Volume 109.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.57
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 120.57
Polar Surface Area: 48 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 109.2±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) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 37.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00657 (Modified Grain method)
 Subcooled liquid VP: 0.00849 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6114
 log Kow used: 1.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.813E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -5.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.583
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8999
 Biowin2 (Non-Linear Model) : 0.9470
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0010 (weeks )
 Biowin4 (Primary Survey Model) : 3.7237 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5103
 Biowin6 (MITI Non-Linear Model): 0.6212
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5868
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.13 Pa (0.00849 mm Hg)
 Log Koa (Koawin est ): 6.583
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.65E-006 
 Octanol/air (Koa) model: 9.4E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.57E-005 
 Mackay model : 0.000212 
 Octanol/air (Koa) model: 7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.9903 E-12 cm3/molecule-sec
 Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.427 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.66
 Log Koc: 1.195 

 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 = -0.282 (BCF = 0.5222)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4223 hours (176 days)
 Half-Life from Model Lake : 4.617E+004 hours (1924 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.801 8.86 1000 
 Water 37.6 360 1000 
 Soil 61.5 720 1000 
 Sediment 0.0847 3.24e+003 0 
 Persistence Time: 417 hr




 

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