Dimethylheptylpyran C14H24O 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) = 5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 260.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.026 (Modified Grain method)
 Subcooled liquid VP: 0.0261 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.345
 log Kow used: 5.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.82E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.23 (KowWin est)
 Log Kaw used: 0.295 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.935
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2255
 Biowin2 (Non-Linear Model) : 0.0370
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8163 (weeks )
 Biowin4 (Primary Survey Model) : 3.6530 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4469
 Biowin6 (MITI Non-Linear Model): 0.2676
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4365
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.48 Pa (0.0261 mm Hg)
 Log Koa (Koawin est ): 4.935
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-007 
 Octanol/air (Koa) model: 2.11E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.11E-005 
 Mackay model : 6.9E-005 
 Octanol/air (Koa) model: 1.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 206.4587 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.622 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 26.325001 E-17 cm3/molecule-sec
 Half-Life = 0.044 Days (at 7E11 mol/cm3)
 Half-Life = 1.045 Hrs
 Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1477
 Log Koc: 3.169 

 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 = 3.330 (BCF = 2136)
 log Kow used: 5.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.0482 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.49 hours
 Half-Life from Model Lake : 137.3 hours (5.72 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.80 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 58.23 percent
 Total to Air: 38.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0853 0.568 1000 
 Water 12.4 360 1000 
 Soil 64.4 720 1000 
 Sediment 23.1 3.24e+003 0 
 Persistence Time: 479 hr