(2Z,5E)-2,5-Heptadiene C7H12 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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 110.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 27.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 48.06
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 392.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.12E-001 atm-m3/mole
 Group Method: 1.14E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.267E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: 1.106 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.244
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8102
 Biowin2 (Non-Linear Model) : 0.9703
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9781 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5010
 Biowin6 (MITI Non-Linear Model): 0.5822
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0911
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3358
 BioHC Half-Life (days) : 2.1670

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.47E+003 Pa (26 mm Hg)
 Log Koa (Koawin est ): 2.244
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.65E-010 
 Octanol/air (Koa) model: 4.31E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.13E-008 
 Mackay model : 6.92E-008 
 Octanol/air (Koa) model: 3.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 114.0060 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 129.2060 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.02E-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 = 1.879 (BCF = 75.65)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.114 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.006 hours
 Half-Life from Model Lake : 93.2 hours (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.86 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 5.21 percent
 Total to Air: 92.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.19 0.72 1000 
 Water 73.8 208 1000 
 Soil 23.3 416 1000 
 Sediment 1.69 1.87e+003 0 
 Persistence Time: 66.1 hr