3,6,9,12-Tetraoxatetracosan-1-ol C20H42O5 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) = 3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 154.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method)
 Subcooled liquid VP: 3.14E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.3
 log Kow used: 3.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 96.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.55E-012 atm-m3/mole
 Group Method: 3.22E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.67 (KowWin est)
 Log Kaw used: -9.838 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.508
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5473
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8216 (weeks )
 Biowin4 (Primary Survey Model) : 3.6842 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7399
 Biowin6 (MITI Non-Linear Model): 0.6931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0364
 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): 4.19E-006 Pa (3.14E-008 mm Hg)
 Log Koa (Koawin est ): 13.508
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.717 
 Octanol/air (Koa) model: 7.91 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.963 
 Mackay model : 0.983 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 76.8646 E-12 cm3/molecule-sec
 Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.670 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.973 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.128 (BCF = 134.2)
 log Kow used: 3.67 (estimated)

 Volatilization from Water:
 Henry LC: 3.22E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.462E+011 hours (1.443E+010 days)
 Half-Life from Model Lake : 3.777E+012 hours (1.574E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 17.51 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.29 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 1.8e-006 3.34 1000 
 Water 16 360 1000 
 Soil 83 720 1000 
 Sediment 1.01 3.24e+003 0 
 Persistence Time: 788 hr