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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