penta-1,3-diyne C5H2 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) = 1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 73.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 125 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1060
 log Kow used: 1.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2893.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.944E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (KowWin est)
 Log Kaw used: -0.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.121
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7170
 Biowin2 (Non-Linear Model) : 0.8908
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0575 (weeks )
 Biowin4 (Primary Survey Model) : 3.7553 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5219
 Biowin6 (MITI Non-Linear Model): 0.6671
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3929
 BioHC Half-Life (days) : 2.4710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.63E+004 Pa (122 mm Hg)
 Log Koa (Koawin est ): 2.121
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-010 
 Octanol/air (Koa) model: 3.24E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-009 
 Mackay model : 1.48E-008 
 Octanol/air (Koa) model: 2.59E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.3360 E-12 cm3/molecule-sec
 Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.895 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
 Half-Life = 191.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.07E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.719 (BCF = 5.238)
 log Kow used: 1.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.0128 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8535 hours (51.21 min)
 Half-Life from Model Lake : 76.44 hours (3.185 days)

 Removal In Wastewater Treatment:
 Total removal: 83.39 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.68 percent
 Total to Air: 82.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.28 5.78 1000 
 Water 82.5 360 1000 
 Soil 8.96 720 1000 
 Sediment 0.249 3.24e+003 0 
 Persistence Time: 75.5 hr