Ascaridole C10H16O2 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) = 3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 196.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.611 (Mean VP of Antoine & Grain methods)
 MP (exp database): 3.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 55.5
 log Kow used: 3.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27.367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.60E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.437E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.57 (KowWin est)
 Log Kaw used: -0.832 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.402
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2996
 Biowin2 (Non-Linear Model) : 0.0559
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4031 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2981 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3493
 Biowin6 (MITI Non-Linear Model): 0.2603
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6240
 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): 74.7 Pa (0.56 mm Hg)
 Log Koa (Koawin est ): 4.402
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.02E-008 
 Octanol/air (Koa) model: 6.19E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.45E-006 
 Mackay model : 3.21E-006 
 Octanol/air (Koa) model: 4.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.1141 E-12 cm3/molecule-sec
 Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.066 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3823
 Log Koc: 3.582 

 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 = 2.053 (BCF = 112.9)
 log Kow used: 3.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0036 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.535 hours
 Half-Life from Model Lake : 125.5 hours (5.229 days)

 Removal In Wastewater Treatment:
 Total removal: 62.85 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 10.74 percent
 Total to Air: 52.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.74 4.03 1000 
 Water 15.9 900 1000 
 Soil 82 1.8e+003 1000 
 Sediment 1.36 8.1e+003 0 
 Persistence Time: 514 hr