Heptyl C7H15 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) = 3.78
 Log Kow (Exper. database match) = 4.66
 Exper. Ref: Miller,MM et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 96.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 45.9 (Mean VP of Antoine & Grain methods)
 MP (exp database): -90.6 deg C
 BP (exp database): 98.5 deg C
 VP (exp database): 4.60E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.554
 log Kow used: 4.66 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.4 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.6374 mg/L
 Wat Sol (Exper. database match) = 3.40
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.27E+000 atm-m3/mole
 Group Method: 2.39E+000 atm-m3/mole
 Exper Database: 2.00E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.703E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.66 (exp database)
 Log Kaw used: 1.913 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.747
 Log Koa (experimental database): 2.950

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8083
 Biowin2 (Non-Linear Model) : 0.9686
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2761 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9722 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6619
 Biowin6 (MITI Non-Linear Model): 0.8605
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4892
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7385
 BioHC Half-Life (days) : 5.4758

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.13E+003 Pa (46 mm Hg)
 Log Koa (Exp database): 2.950
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.89E-010 
 Octanol/air (Koa) model: 2.19E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.77E-008 
 Mackay model : 3.91E-008 
 Octanol/air (Koa) model: 1.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8713 E-12 cm3/molecule-sec
 Half-Life = 1.557 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.679 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.84E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 2.888 (BCF = 773)
 log Kow used: 4.66 (expkow database)

 Volatilization from Water:
 Henry LC: 2 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.022 hours
 Half-Life from Model Lake : 95.09 hours (3.962 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.91 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 38.71 percent
 Total to Air: 61.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.8 35.9 1000 
 Water 44.8 208 1000 
 Soil 16.1 416 1000 
 Sediment 15.2 1.87e+003 0 
 Persistence Time: 108 hr