Loading

wait a moment

laurilsulfate C12H26O4S structure

C12H26O4S structure
Molecular Formula C12H26O4S
Average mass 266.397 Da
Density 1.1±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 69.7±0.4 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 251.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      205.5 °C Jean-Claude Bradley Open Melting Point Dataset 16358

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.466
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 72 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 251.5±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) = 2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 387.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 136.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.15E-008 (Modified Grain method)
 Subcooled liquid VP: 4.2E-007 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): 163.7
 log Kow used: 2.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.84E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (KowWin est)
 Log Kaw used: -5.124 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.544
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7292
 Biowin2 (Non-Linear Model) : 0.7445
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9088 (weeks )
 Biowin4 (Primary Survey Model) : 3.7325 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4636
 Biowin6 (MITI Non-Linear Model): 0.3963
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7247
 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): 5.6E-005 Pa (4.2E-007 mm Hg)
 Log Koa (Koawin est ): 7.544
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0536 
 Octanol/air (Koa) model: 8.59E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.659 
 Mackay model : 0.811 
 Octanol/air (Koa) model: 0.000687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9777 E-12 cm3/molecule-sec
 Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.570 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.022E+004
 Log Koc: 4.009 

 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 = 1.850 (BCF = 70.79)
 log Kow used: 2.42 (estimated)

 Volatilization from Water:
 Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5195 hours (216.5 days)
 Half-Life from Model Lake : 5.681E+004 hours (2367 days)

 Removal In Wastewater Treatment:
 Total removal: 2.90 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.79 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.823 17.1 1000 
 Water 23.9 360 1000 
 Soil 75.2 720 1000 
 Sediment 0.147 3.24e+003 0 
 Persistence Time: 544 hr




 

Click to predict properties on the Chemicalize site

Leave a Reply

Your email address will not be published. Required fields are marked *