1-Isothiocyanatobutane C5H9NS 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) = 2.77
 Log Kow (Exper. database match) = 2.92
 Exper. Ref: Augustin,J et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods)
 BP (exp database): 168 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 335.1
 log Kow used: 2.92 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 561.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.27E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.780E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (exp database)
 Log Kaw used: -0.527 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.447
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8011
 Biowin2 (Non-Linear Model) : 0.9615
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2429 (weeks )
 Biowin4 (Primary Survey Model) : 3.9506 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5181
 Biowin6 (MITI Non-Linear Model): 0.6244
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5168
 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): 208 Pa (1.56 mm Hg)
 Log Koa (Koawin est ): 3.447
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.44E-008 
 Octanol/air (Koa) model: 6.87E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.21E-007 
 Mackay model : 1.15E-006 
 Octanol/air (Koa) model: 5.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8780 E-12 cm3/molecule-sec
 Half-Life = 2.758 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.098 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.81
 Log Koc: 1.339 

 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 = 1.548 (BCF = 35.35)
 log Kow used: 2.92 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00727 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.182 hours
 Half-Life from Model Lake : 102.9 hours (4.287 days)

 Removal In Wastewater Treatment:
 Total removal: 74.63 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.89 percent
 Total to Air: 71.70 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.8 66.2 1000 
 Water 35.9 360 1000 
 Soil 42.8 720 1000 
 Sediment 0.518 3.24e+003 0 
 Persistence Time: 175 hr