Dodecylbenzene C18H30 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) = 7.94
 Log Kow (Exper. database match) = 8.65
 Exper. Ref: Sherblom,PM et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000436 (Modified Grain method)
 MP (exp database): 3 deg C
 BP (exp database): 328 deg C
 VP (exp database): 5.11E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.001015
 log Kow used: 8.65 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.01 mg/L (25 deg C)
 Exper. Ref: HEDOC

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0015602 mg/L
 Wat Sol (Exper. database match) = 0.01
 Exper. Ref: HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-001 atm-m3/mole
 Group Method: 2.81E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.393E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.65 (exp database)
 Log Kaw used: 0.739 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9214
 Biowin2 (Non-Linear Model) : 0.9765
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9001 (weeks )
 Biowin4 (Primary Survey Model) : 3.6976 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4589
 Biowin6 (MITI Non-Linear Model): 0.5503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3179
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3603
 BioHC Half-Life (days) : 22.9228

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00681 Pa (5.11E-005 mm Hg)
 Log Koa (Koawin est ): 7.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00044 
 Octanol/air (Koa) model: 2E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0157 
 Mackay model : 0.034 
 Octanol/air (Koa) model: 0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.0274 E-12 cm3/molecule-sec
 Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.409 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.359E+005
 Log Koc: 5.373 

 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 = 1.050 (BCF = 11.21)
 log Kow used: 8.65 (expkow database)

 Volatilization from Water:
 Henry LC: 0.281 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.605 hours
 Half-Life from Model Lake : 149.1 hours (6.214 days)

 Removal In Wastewater Treatment:
 Total removal: 94.10 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.87 percent
 Total to Air: 0.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.42 12.8 1000 
 Water 3.74 360 1000 
 Soil 27.9 720 1000 
 Sediment 67.9 3.24e+003 0 
 Persistence Time: 1.24e+003 hr