Cyanate CNO 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) = -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 831 (Mean VP of Antoine & Grain methods)
 MP (exp database): -86 deg C
 BP (exp database): 23 deg C
 VP (exp database): 8.12E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.303E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7271
 Biowin2 (Non-Linear Model) : 0.9167
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1041 (weeks )
 Biowin4 (Primary Survey Model) : 3.7857 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5841
 Biowin6 (MITI Non-Linear Model): 0.7831
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.08E+005 Pa (812 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.77E-011 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1E-009 
 Mackay model : 2.22E-009 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1400 E-12 cm3/molecule-sec
 Half-Life = 76.400 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.61E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.5
 Log Koc: 0.653 

 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: -2.10 (estimated)

 Volatilization from Water:
 Henry LC: 4.3E-005 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 9.595 hours
 Half-Life from Model Lake : 159.7 hours (6.653 days)

 Removal In Wastewater Treatment:
 Total removal: 4.28 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 2.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.5 1.83e+003 1000 
 Water 44.1 360 1000 
 Soil 41.3 720 1000 
 Sediment 0.0807 3.24e+003 0 
 Persistence Time: 313 hr