3-Butenyl, 2-methylene- C5H7 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) = 2.58
 Log Kow (Exper. database match) = 2.42
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 34.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -118.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 551 (Mean VP of Antoine & Grain methods)
 MP (exp database): -145.9 deg C
 BP (exp database): 34 deg C
 VP (exp database): 5.50E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 338.6
 log Kow used: 2.42 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 642 mg/L (25 deg C)
 Exper. Ref: MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1186.5 mg/L
 Wat Sol (Exper. database match) = 642.00
 Exper. Ref: MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-001 atm-m3/mole
 Group Method: 6.14E-002 atm-m3/mole
 Exper Database: 7.67E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.459E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (exp database)
 Log Kaw used: 0.496 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.924
 Log Koa (experimental database): 2.060

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7151
 Biowin2 (Non-Linear Model) : 0.8851
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0486 (weeks )
 Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5408
 Biowin6 (MITI Non-Linear Model): 0.6729
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3889
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3597
 BioHC Half-Life (days) : 2.2892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.33E+004 Pa (550 mm Hg)
 Log Koa (Exp database): 2.060
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.09E-011 
 Octanol/air (Koa) model: 2.82E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.48E-009 
 Mackay model : 3.27E-009 
 Octanol/air (Koa) model: 2.25E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 105.1360 E-12 cm3/molecule-sec
 Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.221 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec
 Half-Life = 0.819 Days (at 7E11 mol/cm3)
 Half-Life = 19.646 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.38E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.163 (BCF = 14.57)
 log Kow used: 2.42 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0767 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8485 hours (50.91 min)
 Half-Life from Model Lake : 78.46 hours (3.269 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.76 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.92 percent
 Total to Air: 95.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.75 2.24 1000 
 Water 90.3 360 1000 
 Soil 5.43 720 1000 
 Sediment 0.555 3.24e+003 0 
 Persistence Time: 68.2 hr