ethyl adipate C10H18O4 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) = 2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 226.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
 MP (exp database): -19.8 deg C
 BP (exp database): 245 deg C
 VP (exp database): 5.77E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 403.8
 log Kow used: 2.37 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4230 mg/L (20 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 694.95 mg/L
 Wat Sol (Exper. database match) = 4230.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-006 atm-m3/mole
 Group Method: 2.34E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.340E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (KowWin est)
 Log Kaw used: -4.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.523
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9996
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0326 (weeks )
 Biowin4 (Primary Survey Model) : 4.0139 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0952
 Biowin6 (MITI Non-Linear Model): 0.9852
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1766
 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): 7.69 Pa (0.0577 mm Hg)
 Log Koa (Koawin est ): 6.523
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.9E-007 
 Octanol/air (Koa) model: 8.18E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.41E-005 
 Mackay model : 3.12E-005 
 Octanol/air (Koa) model: 6.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8617 E-12 cm3/molecule-sec
 Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.705 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 37.09
 Log Koc: 1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.253E-001 L/mol-sec
 Kb Half-Life at pH 8: 64.011 days 
 Kb Half-Life at pH 7: 1.753 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.124 (BCF = 13.31)
 log Kow used: 2.37 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3560 hours (148.3 days)
 Half-Life from Model Lake : 3.895E+004 hours (1623 days)

 Removal In Wastewater Treatment:
 Total removal: 2.79 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.68 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 1.59 37.4 1000 
 Water 24.7 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.141 3.24e+003 0 
 Persistence Time: 530 hr