Soman C7H16FO2P 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) = 1.60
 Log Kow (Exper. database match) = 1.78
 Exper. Ref: Benschop,HP & Wesselman,HC (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.399 (Mean VP of Antoine & Grain methods)
 MP (exp database): -42 deg C
 BP (exp database): 198 deg C
 VP (exp database): 4.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1622
 log Kow used: 1.78 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.1e+004 mg/L (20 deg C)
 Exper. Ref: BENNETT,SR ET AL (1984)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.4013e+005 mg/L
 Wat Sol (Exper. database match) = 21000.00
 Exper. Ref: BENNETT,SR ET AL (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.57E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.897E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.78 (exp database)
 Log Kaw used: -3.729 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.509
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4769
 Biowin2 (Non-Linear Model) : 0.2139
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5845 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4315 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2065
 Biowin6 (MITI Non-Linear Model): 0.0018
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0619
 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): 53.3 Pa (0.4 mm Hg)
 Log Koa (Koawin est ): 5.509
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.62E-008 
 Octanol/air (Koa) model: 7.93E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.03E-006 
 Mackay model : 4.5E-006 
 Octanol/air (Koa) model: 6.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.7222 E-12 cm3/molecule-sec
 Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.581 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.33
 Log Koc: 1.386 

 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 = 0.671 (BCF = 4.684)
 log Kow used: 1.78 (expkow database)

 Volatilization from Water:
 Henry LC: 4.57E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 174.3 hours (7.262 days)
 Half-Life from Model Lake : 2015 hours (83.94 days)

 Removal In Wastewater Treatment:
 Total removal: 2.34 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.368 5.16 1000 
 Water 35.8 900 1000 
 Soil 63.7 1.8e+003 1000 
 Sediment 0.11 8.1e+003 0 
 Persistence Time: 709 hr