OLEIC ACID CHLORIDE C18H33ClO 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) = 7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 354.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000214 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.009124
 log Kow used: 7.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0084798 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.44E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.001E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.17 (KowWin est)
 Log Kaw used: 0.347 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7127
 Biowin2 (Non-Linear Model) : 0.6409
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8325 (weeks )
 Biowin4 (Primary Survey Model) : 3.6827 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5215
 Biowin6 (MITI Non-Linear Model): 0.4820
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6556
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0285 Pa (0.000214 mm Hg)
 Log Koa (Koawin est ): 6.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000105 
 Octanol/air (Koa) model: 1.63E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00378 
 Mackay model : 0.00834 
 Octanol/air (Koa) model: 0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.2885 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 84.8885 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.153E+004
 Log Koc: 4.618 

 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 = 3.076 (BCF = 1192)
 log Kow used: 7.17 (estimated)

 Volatilization from Water:
 Henry LC: 0.0544 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.789 hours
 Half-Life from Model Lake : 165 hours (6.874 days)

 Removal In Wastewater Treatment:
 Total removal: 94.30 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 91.00 percent
 Total to Air: 2.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0535 1.29 1000 
 Water 4.03 360 1000 
 Soil 29.3 720 1000 
 Sediment 66.6 3.24e+003 0 
 Persistence Time: 1.18e+003 hr