9-Hydroxyoctadecanoic acid C18H36O3 structure

C18H36O3 structure
Molecular Formula C18H36O3
Average mass 300.477 Da
Density 0.9±0.1 g/cm3
Boiling Point 433.9±28.0 °C at 760 mmHg
Flash Point 230.4±20.5 °C
Molar Refractivity 88.5±0.3 cm3
Polarizability 35.1±0.5 10-24cm3
Surface Tension 36.9±3.0 dyne/cm
Molar Volume 318.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 433.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 230.4±20.5 °C
Index of Refraction: 1.468
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 5746.93
ACD/KOC (pH 5.5): 10135.12
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 92.16
ACD/KOC (pH 7.4): 162.52
Polar Surface Area: 58 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 318.2±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) = 6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 414.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.38E-009 (Modified Grain method)
 Subcooled liquid VP: 6.81E-008 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): 0.3315
 log Kow used: 6.41 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.40177 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-009 atm-m3/mole
 Group Method: 1.41E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.41 (KowWin est)
 Log Kaw used: -7.119 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.529
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9443
 Biowin2 (Non-Linear Model) : 0.9126
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3581 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1983 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8515
 Biowin6 (MITI Non-Linear Model): 0.9131
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9823
 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): 9.08E-006 Pa (6.81E-008 mm Hg)
 Log Koa (Koawin est ): 13.529
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.33 
 Octanol/air (Koa) model: 8.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.923 
 Mackay model : 0.964 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.4799 E-12 cm3/molecule-sec
 Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.077 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 571.8
 Log Koc: 2.757 

 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 = 1.750 (BCF = 56.23)
 log Kow used: 6.41 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.198E+005 hours (2.999E+004 days)
 Half-Life from Model Lake : 7.852E+006 hours (3.272E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 93.30 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.52 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 0.199 8.16 1000 
 Water 6.98 208 1000 
 Soil 43.2 416 1000 
 Sediment 49.7 1.87e+003 0 
 Persistence Time: 712 hr




 

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