(2E,5E)-3,5-Dimethyl-2,5-heptadiene C9H16 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) = 4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): -74.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.61 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.507
 log Kow used: 4.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 115.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.66E-001 atm-m3/mole
 Group Method: 2.50E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.397E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.44 (KowWin est)
 Log Kaw used: 1.496 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.944
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6884
 Biowin2 (Non-Linear Model) : 0.7764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
 Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4060
 Biowin6 (MITI Non-Linear Model): 0.3784
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3967
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.1554
 BioHC Half-Life (days) : 1.4301

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 812 Pa (6.09 mm Hg)
 Log Koa (Koawin est ): 2.944
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.69E-009 
 Octanol/air (Koa) model: 2.16E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.33E-007 
 Mackay model : 2.96E-007 
 Octanol/air (Koa) model: 1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 175.2780 E-12 cm3/molecule-sec
 Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.732 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
 Half-Life = 0.013 Days (at 7E11 mol/cm3)
 Half-Life = 19.189 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.15E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 720.7
 Log Koc: 2.858 

 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 = 2.722 (BCF = 526.8)
 log Kow used: 4.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.25 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.14 hours
 Half-Life from Model Lake : 105.9 hours (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.23 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 31.68 percent
 Total to Air: 67.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.185 0.263 1000 
 Water 40 360 1000 
 Soil 46.5 720 1000 
 Sediment 13.4 3.24e+003 0 
 Persistence Time: 153 hr