Benzoic propanoic anhydride C10H10O3 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) = 1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.164 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3808
 log Kow used: 1.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4998.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.37E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.37 (KowWin est)
 Log Kaw used: -3.417 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.787
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7908
 Biowin2 (Non-Linear Model) : 0.9070
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8274 (weeks )
 Biowin4 (Primary Survey Model) : 3.5955 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2729
 Biowin6 (MITI Non-Linear Model): 0.1724
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5235
 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): 20.3 Pa (0.152 mm Hg)
 Log Koa (Koawin est ): 4.787
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-007 
 Octanol/air (Koa) model: 1.5E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-006 
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 1.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2343 E-12 cm3/molecule-sec
 Half-Life = 4.787 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 57.447 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 34.63
 Log Koc: 1.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.063E+004 L/mol-sec
 Kb Half-Life at pH 8: 1.087 minutes
 Kb Half-Life at pH 7: 10.869 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.354 (BCF = 2.259)
 log Kow used: 1.37 (estimated)

 Volatilization from Water:
 Henry LC: 9.37E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 84.77 hours (3.532 days)
 Half-Life from Model Lake : 1037 hours (43.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.46 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.93 115 1000 
 Water 38.5 360 1000 
 Soil 55.5 720 1000 
 Sediment 0.0861 3.24e+003 0 
 Persistence Time: 383 hr