Methyl isothiocyanate C2H3NS 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) = 1.30
 Log Kow (Exper. database match) = 0.94
 Exper. Ref: Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 90.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.2 (Modified Grain method)
 MP (exp database): 36 deg C
 BP (exp database): 119 deg C
 VP (exp database): 3.54E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 4.55 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.113e+004
 log Kow used: 0.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7600 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14542 mg/L
 Wat Sol (Exper. database match) = 7600.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.11E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.48E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (exp database)
 Log Kaw used: -2.737 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.677
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7127
 Biowin2 (Non-Linear Model) : 0.8777
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0376 (weeks )
 Biowin4 (Primary Survey Model) : 3.7423 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4950
 Biowin6 (MITI Non-Linear Model): 0.6069
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 607 Pa (4.55 mm Hg)
 Log Koa (Koawin est ): 3.677
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.95E-009 
 Octanol/air (Koa) model: 1.17E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.79E-007 
 Mackay model : 3.96E-007 
 Octanol/air (Koa) model: 9.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1360 E-12 cm3/molecule-sec
 Half-Life = 78.647 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.87E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.477
 Log Koc: 0.541 

 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: 0.94 (expkow database)

 Volatilization from Water:
 Henry LC: 4.48E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 12.05 hours
 Half-Life from Model Lake : 203.1 hours (8.463 days)

 Removal In Wastewater Treatment:
 Total removal: 4.20 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 2.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.2 1.89e+003 1000 
 Water 40.9 360 1000 
 Soil 45.8 720 1000 
 Sediment 0.0811 3.24e+003 0 
 Persistence Time: 332 hr