Thioacetic acid C2H4OS structure

C2H4OS structure
Molecular Formula C2H4OS
Average mass 76.118 Da
Density 1.0±0.1 g/cm3
Boiling Point 93.0±0.0 °C at 760 mmHg
Flash Point 11.1±0.0 °C
Molar Refractivity 19.2±0.3 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 72.7±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 93.0±0.0 °C at 760 mmHg
Vapour Pressure: 50.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 72.7±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) = 0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 106.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 50.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-17 deg C
 BP (exp database): 93 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.016e+005
 log Kow used: 0.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3276e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.978E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.14 (KowWin est)
 Log Kaw used: -2.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.210
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7113
 Biowin2 (Non-Linear Model) : 0.8730
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
 Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4861
 Biowin6 (MITI Non-Linear Model): 0.5861
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 6.44E+003 Pa (48.3 mm Hg)
 Log Koa (Koawin est ): 2.210
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.66E-010 
 Octanol/air (Koa) model: 3.98E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.68E-008 
 Mackay model : 3.73E-008 
 Octanol/air (Koa) model: 3.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.0020 E-12 cm3/molecule-sec
 Half-Life = 0.891 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.694 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.7E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.211
 Log Koc: 0.345 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.14 (estimated)

 Volatilization from Water:
 Henry LC: 0.000208 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.346 hours
 Half-Life from Model Lake : 109.7 hours (4.569 days)

 Removal In Wastewater Treatment:
 Total removal: 10.81 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.62 percent
 Total to Air: 9.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.25 21.4 1000 
 Water 52.4 360 1000 
 Soil 39.2 720 1000 
 Sediment 0.0971 3.24e+003 0 
 Persistence Time: 185 hr




 

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