Cyclododecanone C12H22O 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) = 4.07
 Log Kow (Exper. database match) = 4.10
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 278.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00503 (Modified Grain method)
 MP (exp database): 59 deg C
 BP (exp database): 126-128 @ 12 mm Hg deg C
 VP (exp database): 4.40E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00954 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.91
 log Kow used: 4.10 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 846.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.80E-004 atm-m3/mole
 Group Method: 1.02E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.135E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.10 (exp database)
 Log Kaw used: -1.941 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.041
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6676
 Biowin2 (Non-Linear Model) : 0.4917
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7738 (weeks )
 Biowin4 (Primary Survey Model) : 3.5625 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5045
 Biowin6 (MITI Non-Linear Model): 0.6677
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8760
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.27 Pa (0.00954 mm Hg)
 Log Koa (Koawin est ): 6.041
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-006 
 Octanol/air (Koa) model: 2.7E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.52E-005 
 Mackay model : 0.000189 
 Octanol/air (Koa) model: 2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.5754 E-12 cm3/molecule-sec
 Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.238 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 596.4
 Log Koc: 2.776 

 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 = 2.457 (BCF = 286.4)
 log Kow used: 4.10 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.128 hours
 Half-Life from Model Lake : 212.8 hours (8.866 days)

 Removal In Wastewater Treatment:
 Total removal: 37.42 percent
 Total biodegradation: 0.35 percent
 Total sludge adsorption: 33.86 percent
 Total to Air: 3.21 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.33 12.5 1000 
 Water 20 360 1000 
 Soil 75.5 720 1000 
 Sediment 3.16 3.24e+003 0 
 Persistence Time: 456 hr