Heptylbenzene C13H20 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) = 5.49
 Log Kow (Exper. database match) = 5.37
 Exper. Ref: Ritter,S et al (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0463 (Mean VP of Antoine & Grain methods)
 MP (exp database): -48 deg C
 BP (exp database): 240 deg C
 VP (exp database): 3.10E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.489
 log Kow used: 5.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.447 mg/L (25 deg C)
 Exper. Ref: WASIK,SP ET AL. (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.54053 mg/L
 Wat Sol (Exper. database match) = 0.45
 Exper. Ref: WASIK,SP ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.25E-002 atm-m3/mole
 Group Method: 4.99E-002 atm-m3/mole
 Exper Database: 1.51E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.213E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.37 (exp database)
 Log Kaw used: -0.209 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.579
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9548
 Biowin2 (Non-Linear Model) : 0.9912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0551 (weeks )
 Biowin4 (Primary Survey Model) : 3.7988 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4205
 Biowin6 (MITI Non-Linear Model): 0.5197
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1880
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0283
 BioHC Half-Life (days) : 10.6724

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.13 Pa (0.031 mm Hg)
 Log Koa (Koawin est ): 5.579
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.26E-007 
 Octanol/air (Koa) model: 9.31E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.62E-005 
 Mackay model : 5.81E-005 
 Octanol/air (Koa) model: 7.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9622 E-12 cm3/molecule-sec
 Half-Life = 0.825 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.902 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.105E+004
 Log Koc: 4.043 

 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 = 3.435 (BCF = 2722)
 log Kow used: 5.37 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0151 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.406 hours
 Half-Life from Model Lake : 126.7 hours (5.278 days)

 Removal In Wastewater Treatment:
 Total removal: 93.18 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 69.90 percent
 Total to Air: 22.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.88 19.8 1000 
 Water 10.7 360 1000 
 Soil 61 720 1000 
 Sediment 26.4 3.24e+003 0 
 Persistence Time: 553 hr