1,2,3-Trihydroxypropyl stearate C21H42O5 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) = 5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 481.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 187.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.62E-012 (Modified Grain method)
 Subcooled liquid VP: 8.08E-011 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): 0.06288
 log Kow used: 5.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.9497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-009 atm-m3/mole
 Group Method: 7.22E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.270E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.67 (KowWin est)
 Log Kaw used: -7.239 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.909
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3280
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2899 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1937 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1641
 Biowin6 (MITI Non-Linear Model): 0.9865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1191
 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): 1.08E-008 Pa (8.08E-011 mm Hg)
 Log Koa (Koawin est ): 12.909
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 278 
 Octanol/air (Koa) model: 1.99 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.5311 E-12 cm3/molecule-sec
 Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.591 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 959.9
 Log Koc: 2.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.536E-001 L/mol-sec
 Kb Half-Life at pH 8: 12.274 days 
 Kb Half-Life at pH 7: 122.739 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.668 (BCF = 465.2)
 log Kow used: 5.67 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.036E+005 hours (3.349E+004 days)
 Half-Life from Model Lake : 8.767E+006 hours (3.653E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 90.08 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.33 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.412 5.18 1000 
 Water 13.6 208 1000 
 Soil 49.7 416 1000 
 Sediment 36.3 1.87e+003 0 
 Persistence Time: 465 hr