1-(1-Propenylthio)propane C6H12S 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) = 2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 146.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 299.4
 log Kow used: 2.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 774.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.09E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.401E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.97 (KowWin est)
 Log Kaw used: -0.604 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.574
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6922
 Biowin2 (Non-Linear Model) : 0.7955
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9423 (weeks )
 Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4784
 Biowin6 (MITI Non-Linear Model): 0.5313
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5819
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4819
 BioHC Half-Life (days) : 3.0334

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 573 Pa (4.3 mm Hg)
 Log Koa (Koawin est ): 3.574
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.23E-009 
 Octanol/air (Koa) model: 9.2E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-007 
 Mackay model : 4.19E-007 
 Octanol/air (Koa) model: 7.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 68.5129 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 76.1129 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.04E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 1.589 (BCF = 38.83)
 log Kow used: 2.97 (estimated)

 Volatilization from Water:
 Henry LC: 0.00609 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.204 hours
 Half-Life from Model Lake : 103.5 hours (4.314 days)

 Removal In Wastewater Treatment:
 Total removal: 71.33 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 3.26 percent
 Total to Air: 68.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.17 3.48 1000 
 Water 39.3 360 1000 
 Soil 57.9 720 1000 
 Sediment 0.622 3.24e+003 0 
 Persistence Time: 160 hr