tert-Amyl chloride C5H11Cl 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) = 2.94
 Log Kow (Exper. database match) = 2.52
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 61.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -86.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 69.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73.5 deg C
 BP (exp database): 85.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 786.4
 log Kow used: 2.52 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 329 mg/L (25 deg C)
 Exper. Ref: KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 815.79 mg/L
 Wat Sol (Exper. database match) = 329.00
 Exper. Ref: KUHNE,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.236E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.52 (exp database)
 Log Kaw used: 0.018 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.502
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4015
 Biowin2 (Non-Linear Model) : 0.1110
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5783 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4399 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5144
 Biowin6 (MITI Non-Linear Model): 0.4246
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2745
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.91E+003 Pa (66.8 mm Hg)
 Log Koa (Koawin est ): 2.502
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.37E-010 
 Octanol/air (Koa) model: 7.8E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.22E-008 
 Mackay model : 2.69E-008 
 Octanol/air (Koa) model: 6.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3733 E-12 cm3/molecule-sec
 Half-Life = 7.789 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 93.464 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.96E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.63
 Log Koc: 1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.089E-014 L/mol-sec
 Kb Half-Life at pH 8: 7.110E+011 years 
 Kb Half-Life at pH 7: 7.110E+012 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.240 (BCF = 17.39)
 log Kow used: 2.52 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0255 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.077 hours
 Half-Life from Model Lake : 98.33 hours (4.097 days)

 Removal In Wastewater Treatment:
 Total removal: 90.89 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.21 percent
 Total to Air: 89.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.6 187 1000 
 Water 51.2 900 1000 
 Soil 7.75 1.8e+003 1000 
 Sediment 0.435 8.1e+003 0 
 Persistence Time: 154 hr