[3-Cyclobutyl-2-(cyclobutylmethyl)-1-propen-1-yl]cyclobutane C16H26 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) = 7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 289.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0054 (Modified Grain method)
 Subcooled liquid VP: 0.00595 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): 0.004153
 log Kow used: 7.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.023425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.59E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.736E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.48 (KowWin est)
 Log Kaw used: 1.273 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.207
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6436
 Biowin2 (Non-Linear Model) : 0.4769
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7166 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5327 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3823
 Biowin6 (MITI Non-Linear Model): 0.2403
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1472
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4965
 BioHC Half-Life (days) : 31.3689

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.793 Pa (0.00595 mm Hg)
 Log Koa (Koawin est ): 6.207
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-006 
 Octanol/air (Koa) model: 3.95E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000137 
 Mackay model : 0.000302 
 Octanol/air (Koa) model: 3.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 95.6020 E-12 cm3/molecule-sec
 Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.343 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000219 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.66E+004
 Log Koc: 4.823 

 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 = 4.149 (BCF = 1.409e+004)
 log Kow used: 7.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.459 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.51 hours
 Half-Life from Model Lake : 140.4 hours (5.849 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.30 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 85.86 percent
 Total to Air: 8.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00852 0.517 1000 
 Water 1.99 900 1000 
 Soil 28.4 1.8e+003 1000 
 Sediment 69.6 8.1e+003 0 
 Persistence Time: 3e+003 hr