2-thiahexane C5H12S 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) = 2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -69.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -97.8 deg C
 BP (exp database): 123.5 deg C
 VP (exp database): 1.56E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1028
 log Kow used: 2.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 820.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.84E-003 atm-m3/mole
 Group Method: 3.97E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.787E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.39 (KowWin est)
 Log Kaw used: -1.124 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8064
 Biowin2 (Non-Linear Model) : 0.9668
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9665 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5512
 Biowin6 (MITI Non-Linear Model): 0.6994
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4372
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5616
 BioHC Half-Life (days) : 3.6442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.08E+003 Pa (15.6 mm Hg)
 Log Koa (Koawin est ): 3.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.44E-009 
 Octanol/air (Koa) model: 8.02E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.21E-008 
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 6.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.4507 E-12 cm3/molecule-sec
 Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.882 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.37E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.142 (BCF = 13.87)
 log Kow used: 2.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.192 hours
 Half-Life from Model Lake : 98.6 hours (4.108 days)

 Removal In Wastewater Treatment:
 Total removal: 61.74 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.56 percent
 Total to Air: 60.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.3 17.8 1000 
 Water 46.4 208 1000 
 Soil 40 416 1000 
 Sediment 0.235 1.87e+003 0 
 Persistence Time: 109 hr