Punicic acid C18H30O2 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) = 7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 392.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.53E-006 (Modified Grain method)
 MP (exp database): 71.5 deg C
 Subcooled liquid VP: 1.25E-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): 0.02371
 log Kow used: 7.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.099004 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 : 2.30E-005 atm-m3/mole
 Group Method: 9.30E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.30 (KowWin est)
 Log Kaw used: -3.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.327
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7961
 Biowin2 (Non-Linear Model) : 0.8237
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2468 (weeks )
 Biowin4 (Primary Survey Model) : 4.1007 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5967
 Biowin6 (MITI Non-Linear Model): 0.5269
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4443
 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): 0.00167 Pa (1.25E-005 mm Hg)
 Log Koa (Koawin est ): 10.327
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0018 
 Octanol/air (Koa) model: 0.00521 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.061 
 Mackay model : 0.126 
 Octanol/air (Koa) model: 0.294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 182.1137 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 188.5737 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.167E+004
 Log Koc: 4.067 

 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: 7.30 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1052 hours (43.84 days)
 Half-Life from Model Lake : 1.162E+004 hours (484.1 days)

 Removal In Wastewater Treatment:
 Total removal: 93.94 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.16 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 0.042 1.09 1000 
 Water 3.98 360 1000 
 Soil 28.6 720 1000 
 Sediment 67.4 3.24e+003 0 
 Persistence Time: 1.22e+003 hr