1,2,6-Heptatriene C7H10 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) = 3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 94.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 54.1 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 44.14
 log Kow used: 3.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 125.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.519E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (KowWin est)
 Log Kaw used: 0.839 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.561
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7027
 Biowin2 (Non-Linear Model) : 0.8418
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9911 (weeks )
 Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5680
 Biowin6 (MITI Non-Linear Model): 0.6979
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4469
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5827
 BioHC Half-Life (days) : 3.8259

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.91E+003 Pa (51.8 mm Hg)
 Log Koa (Koawin est ): 2.561
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-010 
 Octanol/air (Koa) model: 8.93E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-008 
 Mackay model : 3.47E-008 
 Octanol/air (Koa) model: 7.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.5976 E-12 cm3/molecule-sec
 Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.154 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.297500 E-17 cm3/molecule-sec
 Half-Life = 0.883 Days (at 7E11 mol/cm3)
 Half-Life = 21.198 Hrs
 Fraction sorbed to airborne particulates (phi): 2.52E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 115.6
 Log Koc: 2.063 

 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 = 1.917 (BCF = 82.62)
 log Kow used: 3.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.169 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9935 hours (59.61 min)
 Half-Life from Model Lake : 92.2 hours (3.842 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.55 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 5.72 percent
 Total to Air: 92.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.96 3.58 1000 
 Water 76.9 360 1000 
 Soil 15.4 720 1000 
 Sediment 2.79 3.24e+003 0 
 Persistence Time: 80 hr