Diethyl sulfide C4H10S structure – Flashcards

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

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.90
 Log Kow (Exper. database match) = 1.95
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 92.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 52.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -103.9 deg C
 BP (exp database): 92.1 deg C
 VP (exp database): 6.02E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2687
 log Kow used: 1.95 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3130 mg/L (20 deg C)
 Exper. Ref: VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2446.3 mg/L
 Wat Sol (Exper. database match) = 3130.00
 Exper. Ref: VALVANI,SC ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-003 atm-m3/mole
 Group Method: 2.08E-003 atm-m3/mole
 Exper Database: 8.91E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.318E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (exp database)
 Log Kaw used: -1.439 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.389
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7046
 Biowin2 (Non-Linear Model) : 0.8492
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
 Biowin4 (Primary Survey Model) : 3.7176 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5435
 Biowin6 (MITI Non-Linear Model): 0.6942
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7289
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4952
 BioHC Half-Life (days) : 3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.03E+003 Pa (60.2 mm Hg)
 Log Koa (Koawin est ): 3.389
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.74E-010 
 Octanol/air (Koa) model: 6.01E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-008 
 Mackay model : 2.99E-008 
 Octanol/air (Koa) model: 4.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.6050 E-12 cm3/molecule-sec
 Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.730 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.17E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.802 (BCF = 6.331)
 log Kow used: 1.95 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000891 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.593 hours
 Half-Life from Model Lake : 97.01 hours (4.042 days)

 Removal In Wastewater Treatment:
 Total removal: 28.83 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.65 percent
 Total to Air: 27.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.62 17.1 1000 
 Water 43.8 360 1000 
 Soil 47.5 720 1000 
 Sediment 0.147 3.24e+003 0 
 Persistence Time: 164 hr