9,10-Phenanthrenediol C14H10O2 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) = 3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method)
 Subcooled liquid VP: 5.02E-007 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): 14.71
 log Kow used: 3.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 185.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-013 atm-m3/mole
 Group Method: 3.88E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.38 (KowWin est)
 Log Kaw used: -10.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.023
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8791
 Biowin2 (Non-Linear Model) : 0.8630
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8473 (weeks )
 Biowin4 (Primary Survey Model) : 3.6238 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2809
 Biowin6 (MITI Non-Linear Model): 0.1672
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2341
 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): 6.69E-005 Pa (5.02E-007 mm Hg)
 Log Koa (Koawin est ): 14.023
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0448 
 Octanol/air (Koa) model: 25.9 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.618 
 Mackay model : 0.782 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 153.2490 E-12 cm3/molecule-sec
 Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.838 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.812E+004
 Log Koc: 4.764 

 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 = 1.906 (BCF = 80.56)
 log Kow used: 3.38 (estimated)

 Volatilization from Water:
 Henry LC: 3.88E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.188E+009 hours (9.116E+007 days)
 Half-Life from Model Lake : 2.387E+010 hours (9.945E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 10.58 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.41 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 2.02e-005 1.67 1000 
 Water 16.3 360 1000 
 Soil 83.2 720 1000 
 Sediment 0.567 3.24e+003 0 
 Persistence Time: 783 hr