Icosyl propionate C23H46O2 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) = 10.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method)
 Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.142e-005
 log Kow used: 10.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.8131e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.07E-002 atm-m3/mole
 Group Method: 1.12E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.312E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.20 (KowWin est)
 Log Kaw used: 0.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8613
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8541 (weeks )
 Biowin4 (Primary Survey Model) : 3.8341 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9900
 Biowin6 (MITI Non-Linear Model): 0.9665
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0509
 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): 0.00143 Pa (1.07E-005 mm Hg)
 Log Koa (Koawin est ): 9.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0021 
 Octanol/air (Koa) model: 0.00187 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0706 
 Mackay model : 0.144 
 Octanol/air (Koa) model: 0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.6329 E-12 cm3/molecule-sec
 Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.645 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.226E+005
 Log Koc: 5.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec
 Kb Half-Life at pH 8: 208.057 days 
 Kb Half-Life at pH 7: 5.696 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 10.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.112 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.931 hours
 Half-Life from Model Lake : 179 hours (7.457 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.306 9.29 1000 
 Water 3.72 360 1000 
 Soil 28.3 720 1000 
 Sediment 67.7 3.24e+003 0 
 Persistence Time: 1.25e+003 hr