Isopropylformate C4H8O2 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) = 0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 65.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -85.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 142 (Mean VP of Antoine & Grain methods)
 MP (exp database): -80 deg C
 BP (exp database): 68.2 deg C
 VP (exp database): 1.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.967e+004
 log Kow used: 0.73 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.07e+004 mg/L (25 deg C)
 Exper. Ref: WAKITA,K ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39711 mg/L
 Wat Sol (Exper. database match) = 20700.00
 Exper. Ref: WAKITA,K ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-004 atm-m3/mole
 Group Method: 6.43E-004 atm-m3/mole
 Exper Database: 7.75E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.549E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.73 (KowWin est)
 Log Kaw used: -1.499 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8798
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1447 (weeks )
 Biowin4 (Primary Survey Model) : 3.9496 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7439
 Biowin6 (MITI Non-Linear Model): 0.9143
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6829
 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): 1.84E+004 Pa (138 mm Hg)
 Log Koa (Koawin est ): 2.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-010 
 Octanol/air (Koa) model: 4.16E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-009 
 Mackay model : 1.3E-008 
 Octanol/air (Koa) model: 3.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4386 E-12 cm3/molecule-sec
 Half-Life = 3.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.327 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.131
 Log Koc: 0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.114E+001 L/mol-sec
 Kb Half-Life at pH 8: 17.278 hours 
 Kb Half-Life at pH 7: 7.199 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.73 (estimated)

 Volatilization from Water:
 Henry LC: 0.000775 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.667 hours
 Half-Life from Model Lake : 96.89 hours (4.037 days)

 Removal In Wastewater Treatment:
 Total removal: 26.21 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.40 percent
 Total to Air: 24.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 26.8 74.7 1000 
 Water 51.4 360 1000 
 Soil 21.7 720 1000 
 Sediment 0.0987 3.24e+003 0 
 Persistence Time: 145 hr