3-Mercaptopropanal C3H6OS 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) = 0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.61 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.329e+004
 log Kow used: 0.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 70664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.20E-006 atm-m3/mole
 Group Method: 5.87E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.27 (KowWin est)
 Log Kaw used: -3.883 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.153
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9893
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0223 (weeks )
 Biowin4 (Primary Survey Model) : 3.9143 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9542
 Biowin6 (MITI Non-Linear Model): 0.9714
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0106
 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): 687 Pa (5.15 mm Hg)
 Log Koa (Koawin est ): 4.153
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.37E-009 
 Octanol/air (Koa) model: 3.49E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-007 
 Mackay model : 3.5E-007 
 Octanol/air (Koa) model: 2.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 82.5338 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.555 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.096
 Log Koc: 0.707 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.27 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 947.9 hours (39.5 days)
 Half-Life from Model Lake : 1.042E+004 hours (434.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.443 3.11 1000 
 Water 47.3 360 1000 
 Soil 52.2 720 1000 
 Sediment 0.088 3.24e+003 0 
 Persistence Time: 343 hr