Isoamyl salicylate C12H16O3 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) = 4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 82.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000651 (Modified Grain method)
 BP (exp database): 278 deg C
 Subcooled liquid VP: 0.0023 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): 21.89
 log Kow used: 4.49 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 145 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 69.335 mg/L
 Wat Sol (Exper. database match) = 145.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-005 atm-m3/mole
 Group Method: 1.02E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.149E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.49 (KowWin est)
 Log Kaw used: -3.239 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.729
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9384
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9355 (weeks )
 Biowin4 (Primary Survey Model) : 3.8159 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5824
 Biowin6 (MITI Non-Linear Model): 0.6741
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4339
 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): 0.307 Pa (0.0023 mm Hg)
 Log Koa (Koawin est ): 7.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.78E-006 
 Octanol/air (Koa) model: 1.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000353 
 Mackay model : 0.000782 
 Octanol/air (Koa) model: 0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.8855 E-12 cm3/molecule-sec
 Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.601 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1243
 Log Koc: 3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
 Kb Half-Life at pH 8: 250.370 days 
 Kb Half-Life at pH 7: 6.855 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.761 (BCF = 576.5)
 log Kow used: 4.49 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 61.4 hours (2.558 days)
 Half-Life from Model Lake : 790.8 hours (32.95 days)

 Removal In Wastewater Treatment:
 Total removal: 55.71 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 54.87 percent
 Total to Air: 0.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.23 15.2 1000 
 Water 21.4 360 1000 
 Soil 69.4 720 1000 
 Sediment 8 3.24e+003 0 
 Persistence Time: 500 hr