Bis[2-(2-butoxyethoxy)ethyl] adipate C22H42O8 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) = 3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.02E-007 (Modified Grain method)
 MP (exp database): -47 deg C
 BP (exp database): 240 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.212
 log Kow used: 3.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 67.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.12E-013 atm-m3/mole
 Group Method: 1.94E-017 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.428E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.24 (KowWin est)
 Log Kaw used: -10.894 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.134
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2836
 Biowin2 (Non-Linear Model) : 0.0065
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0812 (weeks )
 Biowin4 (Primary Survey Model) : 4.1779 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0029
 Biowin6 (MITI Non-Linear Model): 0.9015
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1760
 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): 0.000107 Pa (8.02E-007 mm Hg)
 Log Koa (Koawin est ): 14.134
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0281 
 Octanol/air (Koa) model: 33.4 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.503 
 Mackay model : 0.692 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 73.9509 E-12 cm3/molecule-sec
 Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.736 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.730E-001 L/mol-sec
 Kb Half-Life at pH 8: 29.387 days 
 Kb Half-Life at pH 7: 293.868 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.792 (BCF = 61.9)
 log Kow used: 3.24 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-017 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.291E+013 hours (2.621E+012 days)
 Half-Life from Model Lake : 6.863E+014 hours (2.86E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 8.33 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.19 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 3.86e-010 3.47 1000 
 Water 16.4 360 1000 
 Soil 83.1 720 1000 
 Sediment 0.435 3.24e+003 0 
 Persistence Time: 780 hr