buta-1,2,3-triene C4H3 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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 11.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -115.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.21E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 725
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1900.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.183E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: 0.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.628
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7228
 Biowin2 (Non-Linear Model) : 0.9063
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0841 (weeks )
 Biowin4 (Primary Survey Model) : 3.7726 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5820
 Biowin6 (MITI Non-Linear Model): 0.7570
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5420
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4632
 BioHC Half-Life (days) : 2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.61E+005 Pa (1.21E+003 mm Hg)
 Log Koa (Koawin est ): 1.628
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.86E-011 
 Octanol/air (Koa) model: 1.04E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.72E-010 
 Mackay model : 1.49E-009 
 Octanol/air (Koa) model: 8.34E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 108.4000 E-12 cm3/molecule-sec
 Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.184 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.215000 E-17 cm3/molecule-sec
 Half-Life = 0.943 Days (at 7E11 mol/cm3)
 Half-Life = 22.637 Hrs
 Fraction sorbed to airborne particulates (phi): 1.08E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.99
 Log Koc: 1.000 

 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 = 0.865 (BCF = 7.335)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.0617 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.7433 hours (44.60 min)
 Half-Life from Model Lake : 68.62 hours (2.859 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.99 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.57 percent
 Total to Air: 95.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.68 2.14 1000 
 Water 92.3 360 1000 
 Soil 3.66 720 1000 
 Sediment 0.337 3.24e+003 0 
 Persistence Time: 66.7 hr