4-Isothiocyanato-1-butene C5H7NS 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) = 2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 594.3
 log Kow used: 2.64 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 460 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 570.34 mg/L
 Wat Sol (Exper. database match) = 460.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.42E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.916E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.64 (KowWin est)
 Log Kaw used: -0.654 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.294
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6937
 Biowin2 (Non-Linear Model) : 0.8024
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9491 (weeks )
 Biowin4 (Primary Survey Model) : 3.6844 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4928
 Biowin6 (MITI Non-Linear Model): 0.5505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6675
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 335 Pa (2.51 mm Hg)
 Log Koa (Koawin est ): 3.294
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.96E-009 
 Octanol/air (Koa) model: 4.83E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.24E-007 
 Mackay model : 7.17E-007 
 Octanol/air (Koa) model: 3.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.5976 E-12 cm3/molecule-sec
 Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.488 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): 5.2E-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 = 1.330 (BCF = 21.4)
 log Kow used: 2.64 (estimated)

 Volatilization from Water:
 Henry LC: 0.00542 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.201 hours
 Half-Life from Model Lake : 102.3 hours (4.263 days)

 Removal In Wastewater Treatment:
 Total removal: 68.65 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 66.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.06 6.45 1000 
 Water 49.5 360 1000 
 Soil 45 720 1000 
 Sediment 0.434 3.24e+003 0 
 Persistence Time: 128 hr