pinic acid C9H14O4 structure

C9H14O4 structure
Molecular Formula C9H14O4
Average mass 186.205 Da
Density 1.2±0.1 g/cm3
Boiling Point 362.7±15.0 °C at 760 mmHg
Flash Point 187.3±16.9 °C
Molar Refractivity 44.8±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 44.6±3.0 dyne/cm
Molar Volume 153.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 187.3±16.9 °C
Index of Refraction: 1.494
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 153.8±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) = 1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 338.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 120.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.76E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000248 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): 9311
 log Kow used: 1.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5428.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.83E-012 atm-m3/mole
 Group Method: 5.87E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.33 (KowWin est)
 Log Kaw used: -9.396 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.726
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6203
 Biowin2 (Non-Linear Model) : 0.4819
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3048 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1968 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6830
 Biowin6 (MITI Non-Linear Model): 0.5657
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7011
 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): 0.0331 Pa (0.000248 mm Hg)
 Log Koa (Koawin est ): 10.726
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.07E-005 
 Octanol/air (Koa) model: 0.0131 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00327 
 Mackay model : 0.00721 
 Octanol/air (Koa) model: 0.511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.2590 E-12 cm3/molecule-sec
 Half-Life = 2.511 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 30.137 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00524 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.49
 Log Koc: 1.984 

 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: 1.33 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.361E+009 hours (5.671E+007 days)
 Half-Life from Model Lake : 1.485E+010 hours (6.187E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 1.95e-005 60.3 1000 
 Water 28.6 208 1000 
 Soil 71.3 416 1000 
 Sediment 0.0589 1.87e+003 0 
 Persistence Time: 412 hr




 

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