1-Carbomethoxy-3-cyclohexene C8H12O2 structure

C8H12O2 structure
Molecular Formula C8H12O2
Average mass 140.180 Da
Density 1.0±0.1 g/cm3
Boiling Point 174.9±19.0 °C at 760 mmHg
Flash Point 49.4±9.0 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 137.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 174.9±19.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 49.4±9.0 °C
Index of Refraction: 1.469
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.15
ACD/KOC (pH 5.5): 231.98
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.15
ACD/KOC (pH 7.4): 231.98
Polar Surface Area: 26 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 137.4±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) = 2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.87 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 706.2
 log Kow used: 2.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2512.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.80E-004 atm-m3/mole
 Group Method: 3.08E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.272E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.43 (KowWin est)
 Log Kaw used: -1.941 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.371
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8550
 Biowin2 (Non-Linear Model) : 0.9939
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0296 (weeks )
 Biowin4 (Primary Survey Model) : 3.8744 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7232
 Biowin6 (MITI Non-Linear Model): 0.8294
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4607
 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): 105 Pa (0.791 mm Hg)
 Log Koa (Koawin est ): 4.371
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.84E-008 
 Octanol/air (Koa) model: 5.77E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.03E-006 
 Mackay model : 2.28E-006 
 Octanol/air (Koa) model: 4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.2381 E-12 cm3/molecule-sec
 Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.096 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 77.53
 Log Koc: 1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
 Kb Half-Life at pH 8: 173.333 days 
 Kb Half-Life at pH 7: 4.746 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.169 (BCF = 14.77)
 log Kow used: 2.43 (estimated)

 Volatilization from Water:
 Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 23.71 hours
 Half-Life from Model Lake : 358 hours (14.92 days)

 Removal In Wastewater Treatment:
 Total removal: 4.52 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.78 percent
 Total to Air: 1.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.136 1.04 1000 
 Water 27 360 1000 
 Soil 72.7 720 1000 
 Sediment 0.169 3.24e+003 0 
 Persistence Time: 415 hr




 

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