1-Propanethiol C3H8S 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) = 1.76
 Log Kow (Exper. database match) = 1.81
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 83.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -89.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 144 (Mean VP of Antoine & Grain methods)
 MP (exp database): -113.3 deg C
 BP (exp database): 67.8 deg C
 VP (exp database): 1.54E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3780
 log Kow used: 1.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1900 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2230.6 mg/L
 Wat Sol (Exper. database match) = 1900.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.61E-003 atm-m3/mole
 Group Method: 4.15E-003 atm-m3/mole
 Exper Database: 8.12E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.818E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.81 (exp database)
 Log Kaw used: -0.479 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7113
 Biowin2 (Non-Linear Model) : 0.8729
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0309 (weeks )
 Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5848
 Biowin6 (MITI Non-Linear Model): 0.7695
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8085
 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): 2.05E+004 Pa (154 mm Hg)
 Log Koa (Koawin est ): 2.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.46E-010 
 Octanol/air (Koa) model: 4.78E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.28E-009 
 Mackay model : 1.17E-008 
 Octanol/air (Koa) model: 3.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.7769 E-12 cm3/molecule-sec
 Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.000 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.48E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.694 (BCF = 4.94)
 log Kow used: 1.81 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00812 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.9535 hours (57.21 min)
 Half-Life from Model Lake : 83.58 hours (3.482 days)

 Removal In Wastewater Treatment:
 Total removal: 76.24 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.79 percent
 Total to Air: 75.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.33 5.31 1000 
 Water 80 360 1000 
 Soil 12.4 720 1000 
 Sediment 0.235 3.24e+003 0 
 Persistence Time: 78.4 hr