5-Decyne C10H18 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) = 4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.52 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73 deg C
 BP (exp database): 177 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.301
 log Kow used: 4.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.1072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.89E-002 atm-m3/mole
 Group Method: 7.73E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.377E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.54 (KowWin est)
 Log Kaw used: 0.382 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.158
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8986
 Biowin2 (Non-Linear Model) : 0.9913
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4903 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1864 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5982
 Biowin6 (MITI Non-Linear Model): 0.7596
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1974
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6944
 BioHC Half-Life (days) : 4.9477

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 185 Pa (1.39 mm Hg)
 Log Koa (Koawin est ): 4.158
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-008 
 Octanol/air (Koa) model: 3.53E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-007 
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 2.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.7559 E-12 cm3/molecule-sec
 Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.693 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.4E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1724
 Log Koc: 3.236 

 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 = 2.793 (BCF = 621.6)
 log Kow used: 4.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.0773 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 111.8 hours (4.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.67 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 35.99 percent
 Total to Air: 61.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.81 7.38 1000 
 Water 24.8 208 1000 
 Soil 65.9 416 1000 
 Sediment 6.49 1.87e+003 0 
 Persistence Time: 196 hr