(Z,E,E)-1,5,9-Cyclododecatriene C12H18 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) = 5.48
 Log Kow (Exper. database match) = 5.50
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 237.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0732 (Mean VP of Antoine & Grain methods)
 MP (exp database): -17 deg C
 BP (exp database): 240 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.3898
 log Kow used: 5.50 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.99E-001 atm-m3/mole
 Group Method: 2.81E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.010E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.50 (exp database)
 Log Kaw used: 1.310 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.190
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6703
 Biowin2 (Non-Linear Model) : 0.6692
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8406 (weeks )
 Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3849
 Biowin6 (MITI Non-Linear Model): 0.3615
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3251
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9826
 BioHC Half-Life (days) : 9.6062

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.37 Pa (0.0703 mm Hg)
 Log Koa (Koawin est ): 4.190
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.2E-007 
 Octanol/air (Koa) model: 3.8E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.16E-005 
 Mackay model : 2.56E-005 
 Octanol/air (Koa) model: 3.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 176.0929 E-12 cm3/molecule-sec
 Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.729 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec
 Half-Life = 0.019 Days (at 7E11 mol/cm3)
 Half-Life = 27.504 Min
 Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6513
 Log Koc: 3.814 

 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 = 3.535 (BCF = 3428)
 log Kow used: 5.50 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.326 hours
 Half-Life from Model Lake : 121.3 hours (5.054 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.18 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 68.65 percent
 Total to Air: 26.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0404 0.349 1000 
 Water 10.1 360 1000 
 Soil 57.8 720 1000 
 Sediment 32.1 3.24e+003 0 
 Persistence Time: 577 hr