1,2,3,4,5,6,7,8-OCTAHYDROPHENANTHRENE C14H18 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) = 5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00785 (Modified Grain method)
 Subcooled liquid VP: 0.0125 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): 0.6687
 log Kow used: 5.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.8432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-001 atm-m3/mole
 Group Method: 6.14E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.878E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.09 (KowWin est)
 Log Kaw used: 0.930 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.160
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6589
 Biowin2 (Non-Linear Model) : 0.5898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7875 (weeks )
 Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3343
 Biowin6 (MITI Non-Linear Model): 0.2942
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3446
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.7617
 BioHC Half-Life (days) : 57.7683

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.67 Pa (0.0125 mm Hg)
 Log Koa (Koawin est ): 4.160
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-006 
 Octanol/air (Koa) model: 3.55E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-005 
 Mackay model : 0.000144 
 Octanol/air (Koa) model: 2.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 255.0644 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.503 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 410.844971 E-17 cm3/molecule-sec
 Half-Life = 0.003 Days (at 7E11 mol/cm3)
 Half-Life = 4.017 Min
 Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5586
 Log Koc: 3.747 

 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 = 3.220 (BCF = 1660)
 log Kow used: 5.09 (estimated)

 Volatilization from Water:
 Henry LC: 0.000614 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.694 hours
 Half-Life from Model Lake : 143.8 hours (5.993 days)

 Removal In Wastewater Treatment:
 Total removal: 81.73 percent
 Total biodegradation: 0.66 percent
 Total sludge adsorption: 77.50 percent
 Total to Air: 3.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00796 0.0628 1000 
 Water 13.4 360 1000 
 Soil 68 720 1000 
 Sediment 18.5 3.24e+003 0 
 Persistence Time: 508 hr