flavylium C15H11O 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) = 4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 308.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 76.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000404 (Modified Grain method)
 Subcooled liquid VP: 0.00125 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): 3.916
 log Kow used: 4.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.13875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7770
 Biowin2 (Non-Linear Model) : 0.8659
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7632 (weeks )
 Biowin4 (Primary Survey Model) : 3.5536 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1819
 Biowin6 (MITI Non-Linear Model): 0.0895
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0483
 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): 0.167 Pa (0.00125 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-005 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00065 
 Mackay model : 0.00144 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.5289 E-12 cm3/molecule-sec
 Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.053 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.941E+004
 Log Koc: 4.841 

 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 = 2.916 (BCF = 824.7)
 log Kow used: 4.70 (estimated)

 Volatilization from Water:
 Henry LC: 2.81E-005 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 31.43 hours (1.31 days)
 Half-Life from Model Lake : 463.6 hours (19.32 days)

 Removal In Wastewater Treatment:
 Total removal: 66.24 percent
 Total biodegradation: 0.59 percent
 Total sludge adsorption: 65.18 percent
 Total to Air: 0.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.304 3.13 1000 
 Water 19.8 360 1000 
 Soil 68.1 720 1000 
 Sediment 11.8 3.24e+003 0 
 Persistence Time: 509 hr