1-Methyl-1-cyclohexen-3-ol C7H12O structure

C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 1.0±0.1 g/cm3
Boiling Point 199.0±0.0 °C at 760 mmHg
Flash Point 71.7±0.0 °C
Molar Refractivity 33.6±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 35.3±3.0 dyne/cm
Molar Volume 114.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      979 (estimated with error: 41) NIST Spectra mainlib_235394, replib_162303
    • Retention Index (Linear):

      941 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 21378212; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 21378212; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 71.7±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.73
ACD/KOC (pH 5.5): 227.02
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.73
ACD/KOC (pH 7.4): 227.02
Polar Surface Area: 20 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 114.7±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) = 1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.194 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7198
 log Kow used: 1.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21323 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.75E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.97 (KowWin est)
 Log Kaw used: -3.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.529
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8529
 Biowin2 (Non-Linear Model) : 0.9265
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1113 (weeks )
 Biowin4 (Primary Survey Model) : 3.8153 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6178
 Biowin6 (MITI Non-Linear Model): 0.7150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4952
 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): 23.1 Pa (0.173 mm Hg)
 Log Koa (Koawin est ): 5.529
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.3E-007 
 Octanol/air (Koa) model: 8.3E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.7E-006 
 Mackay model : 1.04E-005 
 Octanol/air (Koa) model: 6.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.5026 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.290 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.13
 Log Koc: 1.118 

 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 = 0.817 (BCF = 6.555)
 log Kow used: 1.97 (estimated)

 Volatilization from Water:
 Henry LC: 6.75E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 92.95 hours (3.873 days)
 Half-Life from Model Lake : 1103 hours (45.95 days)

 Removal In Wastewater Treatment:
 Total removal: 2.59 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.12 percent
 Total to Air: 0.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0656 0.513 1000 
 Water 32.4 360 1000 
 Soil 67.5 720 1000 
 Sediment 0.111 3.24e+003 0 
 Persistence Time: 402 hr




 

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