Butyl formate C5H10O2 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) = 1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 28.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -91.5 deg C
 BP (exp database): 106.1 deg C
 VP (exp database): 2.89E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8958
 log Kow used: 1.30 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7560 mg/L (27 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7976.5 mg/L
 Wat Sol (Exper. database match) = 7560.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.62E-004 atm-m3/mole
 Group Method: 5.48E-004 atm-m3/mole
 Exper Database: 5.14E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.320E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.30 (KowWin est)
 Log Kaw used: -1.677 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.977
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9815
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4120 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1984 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9007
 Biowin6 (MITI Non-Linear Model): 0.9655
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6886
 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): 3.85E+003 Pa (28.9 mm Hg)
 Log Koa (Koawin est ): 2.977
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.79E-010 
 Octanol/air (Koa) model: 2.33E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.81E-008 
 Mackay model : 6.23E-008 
 Octanol/air (Koa) model: 1.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5673 E-12 cm3/molecule-sec
 Half-Life = 2.342 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.103 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.52E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.49
 Log Koc: 1.130 

 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 = 0.300 (BCF = 1.997)
 log Kow used: 1.30 (estimated)

 Volatilization from Water:
 Henry LC: 0.000514 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.182 hours
 Half-Life from Model Lake : 108.5 hours (4.523 days)

 Removal In Wastewater Treatment:
 Total removal: 20.06 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.55 percent
 Total to Air: 18.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.9 82.3 1000 
 Water 41 208 1000 
 Soil 35 416 1000 
 Sediment 0.0835 1.87e+003 0 
 Persistence Time: 148 hr