isoamyl formate C6H12O2 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) = 1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -93.5 deg C
 BP (exp database): 123.5 deg C
 VP (exp database): 1.53E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3543
 log Kow used: 1.72 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4415 mg/L
 Wat Sol (Exper. database match) = 3500.00
 Exper. Ref: SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.46E-004 atm-m3/mole
 Group Method: 9.30E-004 atm-m3/mole
 Exper Database: 6.74E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.781E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.72 (KowWin est)
 Log Kaw used: -1.560 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.280
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8664
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0827 (weeks )
 Biowin4 (Primary Survey Model) : 3.9091 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7593
 Biowin6 (MITI Non-Linear Model): 0.9181
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7349
 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): 2.04E+003 Pa (15.3 mm Hg)
 Log Koa (Koawin est ): 3.280
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-009 
 Octanol/air (Koa) model: 4.68E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-008 
 Mackay model : 1.18E-007 
 Octanol/air (Koa) model: 3.74E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.9719 E-12 cm3/molecule-sec
 Half-Life = 1.791 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.493 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.86
 Log Koc: 1.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
 Kb Half-Life at pH 8: 15.304 hours 
 Kb Half-Life at pH 7: 6.376 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.622 (BCF = 4.187)
 log Kow used: 1.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.000674 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.036 hours
 Half-Life from Model Lake : 112.6 hours (4.691 days)

 Removal In Wastewater Treatment:
 Total removal: 24.07 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.60 percent
 Total to Air: 22.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.6 43 1000 
 Water 43.2 360 1000 
 Soil 41 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 174 hr