Fenitrothion C9H12NO5PS 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) = 3.30
 Log Kow (Exper. database match) = 3.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.64E-005 (Modified Grain method)
 MP (exp database): 3.4 deg C
 BP (exp database): 164 @ 1 mm Hg deg C
 VP (exp database): 5.40E-05 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 10.29
 log Kow used: 3.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 38 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28.269 mg/L
 Wat Sol (Exper. database match) = 38.00
 Exper. Ref: SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)
 Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.30E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.708E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.30 (exp database)
 Log Kaw used: -4.420 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.720
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6791
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4958 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7362 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0786
 Biowin6 (MITI Non-Linear Model): 0.0024
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3318
 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): 0.0072 Pa (5.4E-005 mm Hg)
 Log Koa (Koawin est ): 7.720
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000417 
 Octanol/air (Koa) model: 1.29E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0148 
 Mackay model : 0.0323 
 Octanol/air (Koa) model: 0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.8912 E-12 cm3/molecule-sec
 Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.143 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 864.6
 Log Koc: 2.937 

 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 = 1.841 (BCF = 69.34)
 log Kow used: 3.30 (expkow database)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1050 hours (43.75 days)
 Half-Life from Model Lake : 1.159E+004 hours (483.1 days)

 Removal In Wastewater Treatment:
 Total removal: 9.27 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 9.07 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.183 4.29 1000 
 Water 18.4 900 1000 
 Soil 80.5 1.8e+003 1000 
 Sediment 0.834 8.1e+003 0 
 Persistence Time: 1.05e+003 hr