3,4-Epoxycyclohexylmethyl-3’,4’-epoxycyclohexane carboxylate C14H20O4 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) = 2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 322.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000597 (Modified Grain method)
 MP (exp database): -37 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 216.7
 log Kow used: 2.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1210.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Diepoxides
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.68E-009 atm-m3/mole
 Group Method: 1.41E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.146E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (KowWin est)
 Log Kaw used: -6.823 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.193
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1069
 Biowin2 (Non-Linear Model) : 0.0338
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7645 (weeks )
 Biowin4 (Primary Survey Model) : 3.6932 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5506
 Biowin6 (MITI Non-Linear Model): 0.1893
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0360
 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): 0.0796 Pa (0.000597 mm Hg)
 Log Koa (Koawin est ): 9.193
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.77E-005 
 Octanol/air (Koa) model: 0.000383 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00136 
 Mackay model : 0.00301 
 Octanol/air (Koa) model: 0.0297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.2686 E-12 cm3/molecule-sec
 Half-Life = 0.657 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.890 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.92
 Log Koc: 1.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.419E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.421 years 
 Kb Half-Life at pH 7: 34.213 years 

 Total Ka (acid-catalyzed) at 25 deg C : 2.563E+000 L/mol-sec
 Ka Half-Life at pH 7: 31.302 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.126 (BCF = 13.37)
 log Kow used: 2.37 (estimated)

 Volatilization from Water:
 Henry LC: 3.68E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.527E+005 hours (1.053E+004 days)
 Half-Life from Model Lake : 2.757E+006 hours (1.149E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.78 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.68 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0641 15.8 1000 
 Water 19.9 360 1000 
 Soil 80 720 1000 
 Sediment 0.113 3.24e+003 0 
 Persistence Time: 722 hr