(E)-6-hydroxy-4-methyl-hex-4-enal C7H12O2 structure

C7H12O2 structure
Molecular Formula C7H12O2
Average mass 128.169 Da
Density 1.0±0.1 g/cm3
Boiling Point 223.8±28.0 °C at 760 mmHg
Flash Point 90.2±16.6 °C
Molar Refractivity 36.1±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 132.3±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 90.2±16.6 °C
Index of Refraction: 1.458
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.65
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.65
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 132.3±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) = 0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0111 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.165e+004
 log Kow used: 0.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5293e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.06E-008 atm-m3/mole
 Group Method: 2.45E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.67 (KowWin est)
 Log Kaw used: -6.363 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.033
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1299
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0982 (weeks )
 Biowin4 (Primary Survey Model) : 3.9889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0582
 Biowin6 (MITI Non-Linear Model): 0.9803
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0163
 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): 1.37 Pa (0.0103 mm Hg)
 Log Koa (Koawin est ): 7.033
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.18E-006 
 Octanol/air (Koa) model: 2.65E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.89E-005 
 Mackay model : 0.000175 
 Octanol/air (Koa) model: 0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 115.7092 E-12 cm3/molecule-sec
 Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.109 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): 0.000127 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.566
 Log Koc: 0.195 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.67 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.705E+005 hours (1.127E+004 days)
 Half-Life from Model Lake : 2.952E+006 hours (1.23E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.0304 0.496 1000 
 Water 40.6 360 1000 
 Soil 59.3 720 1000 
 Sediment 0.0776 3.24e+003 0 
 Persistence Time: 457 hr




 

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