DEHA C22H42O4 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) = 8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 379.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method)
 MP (exp database): -67.8 deg C
 BP (exp database): 417 deg C
 VP (exp database): 8.50E-07 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0005452
 log Kow used: 8.12 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.78 mg/L (22 deg C)
 Exper. Ref: FELDER,JD ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0012859 mg/L
 Wat Sol (Exper. database match) = 0.78
 Exper. Ref: FELDER,JD ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-005 atm-m3/mole
 Group Method: 2.13E-005 atm-m3/mole
 Exper Database: 4.34E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.862E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.12 (KowWin est)
 Log Kaw used: -4.751 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 12.871
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1363
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2573 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3091 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8893
 Biowin6 (MITI Non-Linear Model): 0.9316
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2582
 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): 0.000113 Pa (8.5E-007 mm Hg)
 Log Koa (Koawin est ): 12.871
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0265 
 Octanol/air (Koa) model: 1.82 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.489 
 Mackay model : 0.679 
 Octanol/air (Koa) model: 0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.3514 E-12 cm3/molecule-sec
 Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.063 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.863E+004
 Log Koc: 4.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec
 Kb Half-Life at pH 8: 117.423 days 
 Kb Half-Life at pH 7: 3.215 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.782 (BCF = 60.52)
 log Kow used: 8.12 (estimated)

 Volatilization from Water:
 Henry LC: 4.34E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2599 hours (108.3 days)
 Half-Life from Model Lake : 2.851E+004 hours (1188 days)

 Removal In Wastewater Treatment:
 Total removal: 94.02 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.24 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 0.527 10.1 1000 
 Water 5.57 208 1000 
 Soil 31.8 416 1000 
 Sediment 62.1 1.87e+003 0 
 Persistence Time: 701 hr