Dibutyl adipate C14H26O4 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) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)
 MP (exp database): -10.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.231
 log Kow used: 4.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.35E-006 atm-m3/mole
 Group Method: 9.30E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.193E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -3.660 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1898
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5053 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4710 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1260
 Biowin6 (MITI Non-Linear Model): 0.9865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6451
 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): 0.364 Pa (0.00273 mm Hg)
 Log Koa (Koawin est ): 7.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.24E-006 
 Octanol/air (Koa) model: 2.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000298 
 Mackay model : 0.000659 
 Octanol/air (Koa) model: 0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6729 E-12 cm3/molecule-sec
 Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.128 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429.1
 Log Koc: 2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec
 Kb Half-Life at pH 8: 75.431 days 
 Kb Half-Life at pH 7: 2.065 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.637 (BCF = 43.34)
 log Kow used: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1014 hours (42.23 days)
 Half-Life from Model Lake : 1.119E+004 hours (466.3 days)

 Removal In Wastewater Treatment:
 Total removal: 46.91 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.43 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.28 20.3 1000 
 Water 25 208 1000 
 Soil 68.6 416 1000 
 Sediment 4.14 1.87e+003 0 
 Persistence Time: 308 hr