nicosulfuron [ANSI] C15H18N6O6S 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) = -1.15
 Log Kow (Exper. database match) = 0.01
 Exper. Ref: Tomlin,C (1997) (ion-correct)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 614.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 266.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.98E-012 (Modified Grain method)
 MP (exp database): 142 deg C
 VP (exp database): 1.20E-16 mm Hg at 25 deg C
 Subcooled liquid VP: 1.72E-015 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): 126.7
 log Kow used: 0.01 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)
 Exper. Ref: USDA PEST PROP DATABASE; pH 7

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.69 mg/L
 Wat Sol (Exper. database match) = 12000.00
 Exper. Ref: USDA PEST PROP DATABASE; pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.39E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.439E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.01 (exp database)
 Log Kaw used: -16.245 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8716
 Biowin2 (Non-Linear Model) : 0.9388
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9076 (months )
 Biowin4 (Primary Survey Model) : 3.5965 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0093
 Biowin6 (MITI Non-Linear Model): 0.0034
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5653
 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): 2.29E-013 Pa (1.72E-015 mm Hg)
 Log Koa (Koawin est ): 16.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.31E+007 
 Octanol/air (Koa) model: 4.42E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 218.7744 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.587 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.33
 Log Koc: 1.329 

 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: 0.01 (expkow database)

 Volatilization from Water:
 Henry LC: 1.39E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.533E+014 hours (3.555E+013 days)
 Half-Life from Model Lake : 9.309E+015 hours (3.879E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3e-008 1.17 1000 
 Water 48.8 1.44e+003 1000 
 Soil 51.1 2.88e+003 1000 
 Sediment 0.0957 1.3e+004 0 
 Persistence Time: 1.18e+003 hr