Neopentane C5H12 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) = 2.69
 Log Kow (Exper. database match) = 3.11
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 19.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -113.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.3E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -16.6 deg C
 BP (exp database): 9.4 deg C
 VP (exp database): 1.29E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 86.31
 log Kow used: 3.11 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 33.2 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 55.429 mg/L
 Wat Sol (Exper. database match) = 33.20
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E+000 atm-m3/mole
 Group Method: 1.44E+000 atm-m3/mole
 Exper Database: 2.17E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.359E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.11 (exp database)
 Log Kaw used: 1.948 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.162
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5293
 Biowin2 (Non-Linear Model) : 0.5649
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8276 (weeks )
 Biowin4 (Primary Survey Model) : 3.5902 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5668
 Biowin6 (MITI Non-Linear Model): 0.7149
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1836
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7768
 BioHC Half-Life (days) : 5.9807

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.72E+005 Pa (1.29E+003 mm Hg)
 Log Koa (Koawin est ): 1.162
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.74E-011 
 Octanol/air (Koa) model: 3.56E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.3E-010 
 Mackay model : 1.4E-009 
 Octanol/air (Koa) model: 2.85E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6691 E-12 cm3/molecule-sec
 Half-Life = 15.985 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.01E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 1.695 (BCF = 49.51)
 log Kow used: 3.11 (expkow database)

 Volatilization from Water:
 Henry LC: 2.17 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.867 hours (52.02 min)
 Half-Life from Model Lake : 80.68 hours (3.362 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.88 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.14 percent
 Total to Air: 96.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.1 302 1000 
 Water 47.1 360 1000 
 Soil 0.888 720 1000 
 Sediment 0.968 3.24e+003 0 
 Persistence Time: 130 hr