3-Pentene-2-thiol C5H10S 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) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 123.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 927.6
 log Kow used: 2.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 935.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.14E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.914E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -0.535 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.985
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6989
 Biowin2 (Non-Linear Model) : 0.8260
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9733 (weeks )
 Biowin4 (Primary Survey Model) : 3.7003 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3706
 Biowin6 (MITI Non-Linear Model): 0.3945
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3640
 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): 1.64E+003 Pa (12.3 mm Hg)
 Log Koa (Koawin est ): 2.985
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E-009 
 Octanol/air (Koa) model: 2.37E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.61E-008 
 Mackay model : 1.46E-007 
 Octanol/air (Koa) model: 1.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 104.3353 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 111.9353 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.230 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.9
 Log Koc: 2.096 

 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 = 1.188 (BCF = 15.42)
 log Kow used: 2.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.00714 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.114 hours
 Half-Life from Model Lake : 96.93 hours (4.039 days)

 Removal In Wastewater Treatment:
 Total removal: 74.00 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.42 percent
 Total to Air: 72.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.31 1.14 1000 
 Water 65 360 1000 
 Soil 33.3 720 1000 
 Sediment 0.418 3.24e+003 0 
 Persistence Time: 96.7 hr