Phenylacetylene C8H6 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) = 2.26
 Log Kow (Exper. database match) = 2.53
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.54 (Mean VP of Antoine & Grain methods)
 MP (exp database): -44.8 deg C
 BP (exp database): 143 deg C
 VP (exp database): 2.06E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 796.2
 log Kow used: 2.53 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 456 mg/L (25 deg C)
 Exper. Ref: VALVANI,SC ET AL (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 297.35 mg/L
 Wat Sol (Exper. database match) = 456.00
 Exper. Ref: VALVANI,SC ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 6.07E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.351E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (exp database)
 Log Kaw used: -1.605 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.135
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8270
 Biowin2 (Non-Linear Model) : 0.9663
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9955 (weeks )
 Biowin4 (Primary Survey Model) : 3.7053 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4494
 Biowin6 (MITI Non-Linear Model): 0.5443
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6157
 BioHC Half-Life (days) : 4.1279

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 275 Pa (2.06 mm Hg)
 Log Koa (Koawin est ): 4.135
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 3.35E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.95E-007 
 Mackay model : 8.74E-007 
 Octanol/air (Koa) model: 2.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.0200 E-12 cm3/molecule-sec
 Half-Life = 1.334 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.004 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec
 Half-Life = 31.833 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 6.34E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 1.248 (BCF = 17.71)
 log Kow used: 2.53 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000607 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.006 hours
 Half-Life from Model Lake : 106.6 hours (4.443 days)

 Removal In Wastewater Treatment:
 Total removal: 23.26 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.65 percent
 Total to Air: 20.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.4 30.7 1000 
 Water 25.9 360 1000 
 Soil 67.5 720 1000 
 Sediment 0.189 3.24e+003 0 
 Persistence Time: 287 hr