Ethyl 2-butenoate C6H10O2 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) = 1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 132.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.46 (Mean VP of Antoine & Grain methods)
 BP (exp database): 136.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4259
 log Kow used: 1.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9411.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-004 atm-m3/mole
 Group Method: 6.14E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.631E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (KowWin est)
 Log Kaw used: -2.105 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.735
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8674
 Biowin2 (Non-Linear Model) : 0.9958
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
 Biowin4 (Primary Survey Model) : 3.9120 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7789
 Biowin6 (MITI Non-Linear Model): 0.9004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7277
 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): 916 Pa (6.87 mm Hg)
 Log Koa (Koawin est ): 3.735
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.28E-009 
 Octanol/air (Koa) model: 1.33E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-007 
 Mackay model : 2.62E-007 
 Octanol/air (Koa) model: 1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5377 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 24.1977 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 5.959 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.304 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.85
 Log Koc: 1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.486 years 
 Kb Half-Life at pH 7: 24.859 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.556 (BCF = 3.599)
 log Kow used: 1.63 (estimated)

 Volatilization from Water:
 Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 11.28 hours
 Half-Life from Model Lake : 212.6 hours (8.859 days)

 Removal In Wastewater Treatment:
 Total removal: 5.12 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 3.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.8 9.56 1000 
 Water 37.1 360 1000 
 Soil 61 720 1000 
 Sediment 0.0951 3.24e+003 0 
 Persistence Time: 317 hr