3D,7D,11D-Phytanic acid C20H40O2 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) = 8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3E-006 (Modified Grain method)
 Subcooled liquid VP: 2.95E-005 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): 0.001092
 log Kow used: 8.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0068277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.98E-005 atm-m3/mole
 Group Method: 3.08E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.63 (KowWin est)
 Log Kaw used: -2.435 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.065
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6714
 Biowin2 (Non-Linear Model) : 0.3130
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8731 (weeks )
 Biowin4 (Primary Survey Model) : 3.7824 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2570
 Biowin6 (MITI Non-Linear Model): 0.2027
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2215
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00393 Pa (2.95E-005 mm Hg)
 Log Koa (Koawin est ): 11.065
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000763 
 Octanol/air (Koa) model: 0.0285 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0268 
 Mackay model : 0.0575 
 Octanol/air (Koa) model: 0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.1267 E-12 cm3/molecule-sec
 Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.913 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0422 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.254E+004
 Log Koc: 4.353 

 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 = 1.000 (BCF = 10)
 log Kow used: 8.63 (estimated)

 Volatilization from Water:
 Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.165 hours
 Half-Life from Model Lake : 204.6 hours (8.524 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.328 9.83 1000 
 Water 3.74 360 1000 
 Soil 28.1 720 1000 
 Sediment 67.9 3.24e+003 0 
 Persistence Time: 1.25e+003 hr