2-BUTENE-1-THIOL C4H8S 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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 114.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 19.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2301
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.38E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.003E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: -0.658 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.688
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8140
 Biowin2 (Non-Linear Model) : 0.9734
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3027 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9896 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5120
 Biowin6 (MITI Non-Linear Model): 0.6192
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3177
 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): 2.48E+003 Pa (18.6 mm Hg)
 Log Koa (Koawin est ): 2.688
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.21E-009 
 Octanol/air (Koa) model: 1.2E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.37E-008 
 Mackay model : 9.68E-008 
 Octanol/air (Koa) model: 9.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.3212 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 103.9212 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.235 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): 7.02E-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 = 0.867 (BCF = 7.355)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.00538 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.06 hours
 Half-Life from Model Lake : 90.3 hours (3.763 days)

 Removal In Wastewater Treatment:
 Total removal: 68.27 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.04 percent
 Total to Air: 67.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.78 1.18 1000 
 Water 71.1 208 1000 
 Soil 26.9 416 1000 
 Sediment 0.234 1.87e+003 0 
 Persistence Time: 70.5 hr