Isopropyl palmitate C19H38O2 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) = 8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000205 (Modified Grain method)
 MP (exp database): 13.5 deg C
 BP (exp database): 160 @ 2 mm Hg deg C
 VP (exp database): 5.59E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.001354
 log Kow used: 8.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0019468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-002 atm-m3/mole
 Group Method: 4.66E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.947E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.16 (KowWin est)
 Log Kaw used: -0.176 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.336
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8880
 Biowin2 (Non-Linear Model) : 0.9909
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9780 (weeks )
 Biowin4 (Primary Survey Model) : 3.9151 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8102
 Biowin6 (MITI Non-Linear Model): 0.9110
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6495
 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): 0.00745 Pa (5.59E-005 mm Hg)
 Log Koa (Koawin est ): 8.336
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000403 
 Octanol/air (Koa) model: 5.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0143 
 Mackay model : 0.0312 
 Octanol/air (Koa) model: 0.00424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.0674 E-12 cm3/molecule-sec
 Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.816 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.234E+004
 Log Koc: 4.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.026 years 
 Kb Half-Life at pH 7: 10.259 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.725 (BCF = 53.04)
 log Kow used: 8.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.0466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.785 hours
 Half-Life from Model Lake : 164.3 hours (6.848 days)

 Removal In Wastewater Treatment:
 Total removal: 94.06 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.04 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.389 11.6 1000 
 Water 3.76 360 1000 
 Soil 28 720 1000 
 Sediment 67.8 3.24e+003 0 
 Persistence Time: 1.24e+003 hr