2-Hydroxy-1,3-propanediyl didodecanoate C27H52O5 structure

C27H52O5 structure
Molecular Formula C27H52O5
Average mass 456.699 Da
Density 1.0±0.1 g/cm3
Boiling Point 539.9±17.0 °C at 760 mmHg
Flash Point 161.6±14.4 °C
Molar Refractivity 132.2±0.3 cm3
Polarizability 52.4±0.5 10-24cm3
Surface Tension 35.6±3.0 dyne/cm
Molar Volume 479.1±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 539.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 161.6±14.4 °C
Index of Refraction: 1.464
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 9.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5968675.50
ACD/LogD (pH 7.4): 9.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5968642.50
Polar Surface Area: 73 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 479.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 9.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 483.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 133.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method)
 Subcooled liquid VP: 5.76E-010 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): 6.33e-005
 log Kow used: 9.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.7437e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.78E-009 atm-m3/mole
 Group Method: 1.58E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.481E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.18 (KowWin est)
 Log Kaw used: -6.497 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.677
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2541
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2270 (weeks )
 Biowin4 (Primary Survey Model) : 4.3143 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2393
 Biowin6 (MITI Non-Linear Model): 0.9903
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9239
 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): 7.68E-008 Pa (5.76E-010 mm Hg)
 Log Koa (Koawin est ): 15.677
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 39.1 
 Octanol/air (Koa) model: 1.17E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.0421 E-12 cm3/molecule-sec
 Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.205 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.008E+004
 Log Koc: 4.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.697E-002 L/mol-sec
 Kb Half-Life at pH 8: 140.816 days 
 Kb Half-Life at pH 7: 3.855 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 9.18 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.919E+005 hours (3.3E+004 days)
 Half-Life from Model Lake : 8.639E+006 hours (3.6E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.169 6.41 1000 
 Water 3.58 360 1000 
 Soil 31.1 720 1000 
 Sediment 65.2 3.24e+003 0 
 Persistence Time: 1.32e+003 hr




 

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