Pinonic acid C10H16O3 structure

C10H16O3 structure
Molecular Formula C10H16O3
Average mass 184.232 Da
Density 1.1±0.1 g/cm3
Boiling Point 305.2±15.0 °C at 760 mmHg
Flash Point 152.6±16.9 °C
Molar Refractivity 47.9±0.3 cm3
Polarizability 19.0±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 172.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.0±6.0 kJ/mol
Flash Point: 152.6±16.9 °C
Index of Refraction: 1.466
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.14
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 172.8±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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 295.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000621 (Modified Grain method)
Subcooled liquid VP: 0.00243 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): 5658
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.9e+004 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19319 mg/L
Wat Sol (Exper. database match) = 49000.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.89E-010 atm-m3/mole
Group Method: 7.92E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.661E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -7.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5554
Biowin2 (Non-Linear Model) : 0.2422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9220 (weeks )
Biowin4 (Primary Survey Model) : 3.7918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6258
Biowin6 (MITI Non-Linear Model): 0.5098
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0429
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): 0.324 Pa (0.00243 mm Hg)
Log Koa (Koawin est ): 9.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-006 
Octanol/air (Koa) model: 0.000269 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000334 
Mackay model : 0.00074 
Octanol/air (Koa) model: 0.0211 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6999 E-12 cm3/molecule-sec
Half-Life = 2.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.310 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000 
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: 1.60 (estimated)
Volatilization from Water:
Henry LC: 7.92E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.003E+007 hours (4.181E+005 days)
Half-Life from Model Lake : 1.095E+008 hours (4.561E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.00163 54.6 1000 
Water 27.8 360 1000 
Soil 72.1 720 1000 
Sediment 0.07 3.24e+003 0 
Persistence Time: 663 hr

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