Cyclohexyl salicylate C13H16O3 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) = 4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.57E-005 (Modified Grain method)
 Subcooled liquid VP: 9.36E-005 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): 8.988
 log Kow used: 4.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 84.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.27E-006 atm-m3/mole
 Group Method: 2.28E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.87 (KowWin est)
 Log Kaw used: -3.471 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.341
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9327
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9090 (weeks )
 Biowin4 (Primary Survey Model) : 3.7986 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6087
 Biowin6 (MITI Non-Linear Model): 0.6536
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1463
 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): 0.0125 Pa (9.36E-005 mm Hg)
 Log Koa (Koawin est ): 8.341
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00024 
 Octanol/air (Koa) model: 5.38E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00861 
 Mackay model : 0.0189 
 Octanol/air (Koa) model: 0.00429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.2821 E-12 cm3/molecule-sec
 Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.036 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2796
 Log Koc: 3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.332 years 
 Kb Half-Life at pH 7: 23.323 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.052 (BCF = 1128)
 log Kow used: 4.87 (estimated)

 Volatilization from Water:
 Henry LC: 8.27E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 106.6 hours (4.441 days)
 Half-Life from Model Lake : 1287 hours (53.63 days)

 Removal In Wastewater Treatment:
 Total removal: 73.21 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 72.46 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.5 6.07 1000 
 Water 19.2 360 1000 
 Soil 63.8 720 1000 
 Sediment 16.5 3.24e+003 0 
 Persistence Time: 545 hr