Allyl mercaptan C3H6S 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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 81.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -90.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 161 (Mean VP of Antoine & Grain methods)
 BP (exp database): 65 deg C
 VP (exp database): 5.24E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5510
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2246.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.43E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.850E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -0.853 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.473
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7122
 Biowin2 (Non-Linear Model) : 0.8761
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
 Biowin4 (Primary Survey Model) : 3.7408 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5596
 Biowin6 (MITI Non-Linear Model): 0.7110
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6415
 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): 6.99E+004 Pa (524 mm Hg)
 Log Koa (Koawin est ): 2.473
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.29E-011 
 Octanol/air (Koa) model: 7.29E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.55E-009 
 Mackay model : 3.44E-009 
 Octanol/air (Koa) model: 5.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.0852 E-12 cm3/molecule-sec
 Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.942 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 2.49E-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 = 0.549 (BCF = 3.539)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.00343 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.026 hours
 Half-Life from Model Lake : 83.39 hours (3.474 days)

 Removal In Wastewater Treatment:
 Total removal: 58.19 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.01 percent
 Total to Air: 57.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.3 3.32 1000 
 Water 76.1 360 1000 
 Soil 19.4 720 1000 
 Sediment 0.194 3.24e+003 0 
 Persistence Time: 84.7 hr