Amyl o-dimethylaminobenzoate C14H21NO2 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) = 5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000283 (Modified Grain method)
 Subcooled liquid VP: 0.000922 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): 0.809
 log Kow used: 5.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.083E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.32 (KowWin est)
 Log Kaw used: -4.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.475
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7129
 Biowin2 (Non-Linear Model) : 0.9667
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8629 (weeks )
 Biowin4 (Primary Survey Model) : 3.7182 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5027
 Biowin6 (MITI Non-Linear Model): 0.4002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9011
 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): 0.123 Pa (0.000922 mm Hg)
 Log Koa (Koawin est ): 9.475
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.44E-005 
 Octanol/air (Koa) model: 0.000733 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000881 
 Mackay model : 0.00195 
 Octanol/air (Koa) model: 0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 128.0628 E-12 cm3/molecule-sec
 Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.002 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 426.6
 Log Koc: 2.630 

 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 = 3.399 (BCF = 2508)
 log Kow used: 5.32 (estimated)

 Volatilization from Water:
 Henry LC: 1.71E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 526.8 hours (21.95 days)
 Half-Life from Model Lake : 5876 hours (244.8 days)

 Removal In Wastewater Treatment:
 Total removal: 85.55 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 84.81 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.142 2 1000 
 Water 14.6 360 1000 
 Soil 52.7 720 1000 
 Sediment 32.6 3.24e+003 0 
 Persistence Time: 660 hr