Parahexyl C22H32O2 structure

C22H32O2 structure
Molecular Formula C22H32O2
Average mass 328.488 Da
Density 1.1±0.1 g/cm3
Boiling Point 453.5±45.0 °C at 760 mmHg
Flash Point 189.3±23.0 °C
Molar Refractivity 99.5±0.4 cm3
Polarizability 39.4±0.5 10-24cm3
Surface Tension 42.4±5.0 dyne/cm
Molar Volume 310.4±5.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2603 (estimated with error: 89) NIST Spectra mainlib_120289
    • Retention Index (Normal Alkane):

      2616 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 117511; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 189.3±23.0 °C
Index of Refraction: 1.554
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 632320.38
ACD/KOC (pH 5.5): 494173.69
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 631565.50
ACD/KOC (pH 7.4): 493583.69
Polar Surface Area: 29 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 310.4±5.0 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) = 8.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 421.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method)
Subcooled liquid VP: 4.81E-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): 0.003037
log Kow used: 8.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0098223 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.80E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.049E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.22 (KowWin est)
Log Kaw used: -5.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.353
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8180
Biowin2 (Non-Linear Model) : 0.9001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4829 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5377 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2936
Biowin6 (MITI Non-Linear Model): 0.0948
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4047
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): 6.41E-005 Pa (4.81E-007 mm Hg)
Log Koa (Koawin est ): 13.353
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0468 
Octanol/air (Koa) model: 5.53 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.628 
Mackay model : 0.789 
Octanol/air (Koa) model: 0.998 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 324.6091 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.724 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.128E+006
Log Koc: 6.052 
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 = 3.141 (BCF = 1382)
log Kow used: 8.22 (estimated)
Volatilization from Water:
Henry LC: 1.8E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5897 hours (245.7 days)
Half-Life from Model Lake : 6.448E+004 hours (2687 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00342 0.223 1000 
Water 1.92 900 1000 
Soil 28.1 1.8e+003 1000 
Sediment 69.9 8.1e+003 0 
Persistence Time: 3.1e+003 hr

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