2-Allylcyclohexanol C9H16O structure

C9H16O structure
Molecular Formula C9H16O
Average mass 140.223 Da
Density 0.9±0.1 g/cm3
Boiling Point 206.2±9.0 °C at 760 mmHg
Flash Point 81.0±11.0 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 30.9±3.0 dyne/cm
Molar Volume 152.6±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.5±6.0 kJ/mol
Flash Point: 81.0±11.0 °C
Index of Refraction: 1.475
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.69
ACD/KOC (pH 5.5): 449.75
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.69
ACD/KOC (pH 7.4): 449.75
Polar Surface Area: 20 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 152.6±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) = 2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0287 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 901.1
 log Kow used: 2.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1723.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.53E-006 atm-m3/mole
 Group Method: 3.97E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.90 (KowWin est)
 Log Kaw used: -3.458 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8395
 Biowin2 (Non-Linear Model) : 0.8943
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0493 (weeks )
 Biowin4 (Primary Survey Model) : 3.7749 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6279
 Biowin6 (MITI Non-Linear Model): 0.6646
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3731
 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): 3.49 Pa (0.0262 mm Hg)
 Log Koa (Koawin est ): 6.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.59E-007 
 Octanol/air (Koa) model: 5.6E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.1E-005 
 Mackay model : 6.87E-005 
 Octanol/air (Koa) model: 4.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.1237 E-12 cm3/molecule-sec
 Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.724 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): 4.99E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 47.76
 Log Koc: 1.679 

 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 = 1.534 (BCF = 34.16)
 log Kow used: 2.90 (estimated)

 Volatilization from Water:
 Henry LC: 3.97E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 175.8 hours (7.327 days)
 Half-Life from Model Lake : 2018 hours (84.07 days)

 Removal In Wastewater Treatment:
 Total removal: 5.13 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.80 percent
 Total to Air: 0.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.445 4.4 1000 
 Water 25.6 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.356 3.24e+003 0 
 Persistence Time: 454 hr




 

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