Heptyl undecylenate C18H34O2 structure

C18H34O2 structure
Molecular Formula C18H34O2
Average mass 282.461 Da
Density 0.9±0.1 g/cm3
Boiling Point 351.0±11.0 °C at 760 mmHg
Flash Point 154.0±15.0 °C
Molar Refractivity 86.9±0.3 cm3
Polarizability 34.5±0.5 10-24cm3
Surface Tension 30.5±3.0 dyne/cm
Molar Volume 324.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 351.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 154.0±15.0 °C
Index of Refraction: 1.449
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 342491.16
ACD/KOC (pH 5.5): 318621.72
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 342491.16
ACD/KOC (pH 7.4): 318621.72
Polar Surface Area: 26 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 324.2±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) = 7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000102 (Modified Grain method)
 Subcooled liquid VP: 0.000279 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): 0.004983
 log Kow used: 7.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0039167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.16E-003 atm-m3/mole
 Group Method: 6.29E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.608E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.60 (KowWin est)
 Log Kaw used: -0.427 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.027
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8957
 Biowin2 (Non-Linear Model) : 0.9928
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
 Biowin4 (Primary Survey Model) : 3.9382 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9263
 Biowin6 (MITI Non-Linear Model): 0.9496
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7539
 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): 0.0372 Pa (0.000279 mm Hg)
 Log Koa (Koawin est ): 8.027
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.06E-005 
 Octanol/air (Koa) model: 2.61E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0029 
 Mackay model : 0.00641 
 Octanol/air (Koa) model: 0.00209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.0897 E-12 cm3/molecule-sec
 Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.847 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.386E+004
 Log Koc: 4.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
 Kb Half-Life at pH 8: 331.881 days 
 Kb Half-Life at pH 7: 9.086 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.484 (BCF = 304.5)
 log Kow used: 7.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.00629 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.871 hours
 Half-Life from Model Lake : 161.3 hours (6.723 days)

 Removal In Wastewater Treatment:
 Total removal: 94.01 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.11 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.171 4.56 1000 
 Water 3.85 360 1000 
 Soil 28.5 720 1000 
 Sediment 67.5 3.24e+003 0 
 Persistence Time: 1.22e+003 hr




 

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