heptanethiol C7H16S 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) = 3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
 MP (exp database): -43 deg C
 BP (exp database): 177 deg C
 VP (exp database): 1.31E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 59.6
 log Kow used: 3.72 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9.26 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27.548 mg/L
 Wat Sol (Exper. database match) = 9.26
 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 : 1.43E-002 atm-m3/mole
 Group Method: 1.65E-002 atm-m3/mole
 Exper Database: 2.46E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.271E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.72 (KowWin est)
 Log Kaw used: 0.002 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.718
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7930
 Biowin2 (Non-Linear Model) : 0.9514
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2052 (weeks )
 Biowin4 (Primary Survey Model) : 3.9260 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6156
 Biowin6 (MITI Non-Linear Model): 0.7865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5947
 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): 175 Pa (1.31 mm Hg)
 Log Koa (Koawin est ): 3.718
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.72E-008 
 Octanol/air (Koa) model: 1.28E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.2E-007 
 Mackay model : 1.37E-006 
 Octanol/air (Koa) model: 1.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.4291 E-12 cm3/molecule-sec
 Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.650 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 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 = 2.167 (BCF = 146.7)
 log Kow used: 3.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.0246 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.201 hours
 Half-Life from Model Lake : 109.5 hours (4.564 days)

 Removal In Wastewater Treatment:
 Total removal: 91.35 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 11.38 percent
 Total to Air: 79.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.7 5.3 1000 
 Water 33.1 360 1000 
 Soil 61.9 720 1000 
 Sediment 2.32 3.24e+003 0 
 Persistence Time: 186 hr