Lup-20(29)-en-3-yl acetate C32H52O2 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) = 10.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 461.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 194.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.26E-009 (Modified Grain method)
 Subcooled liquid VP: 2.58E-007 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): 2.041e-006
 log Kow used: 10.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3889e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.51E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.287E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.24 (KowWin est)
 Log Kaw used: -0.410 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.650
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2211
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2429 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6332 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2870
 Biowin6 (MITI Non-Linear Model): 0.0085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.4103
 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): 3.44E-005 Pa (2.58E-007 mm Hg)
 Log Koa (Koawin est ): 10.650
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0872 
 Octanol/air (Koa) model: 0.011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.759 
 Mackay model : 0.875 
 Octanol/air (Koa) model: 0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.4101 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.503 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.628E+007
 Log Koc: 7.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
 Kb Half-Life at pH 8: 266.184 days 
 Kb Half-Life at pH 7: 7.288 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 10.24 (estimated)

 Volatilization from Water:
 Henry LC: 0.00951 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.343 hours
 Half-Life from Model Lake : 207.1 hours (8.629 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.0103 2.66 1000 
 Water 0.733 4.32e+003 1000 
 Soil 40.7 8.64e+003 1000 
 Sediment 58.6 3.89e+004 0 
 Persistence Time: 1.1e+004 hr