Piperonol C8H8O3 structure

C8H8O3 structure
Molecular Formula C8H8O3
Average mass 152.147 Da
Density 1.3±0.1 g/cm3
Boiling Point 282.2±9.0 °C at 760 mmHg
Flash Point 124.5±18.7 °C
Molar Refractivity 38.9±0.3 cm3
Polarizability 15.4±0.5 10-24cm3
Surface Tension 58.3±3.0 dyne/cm
Molar Volume 114.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 282.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 124.5±18.7 °C
Index of Refraction: 1.595
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 104.65
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 104.65
Polar Surface Area: 39 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 114.4±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) = 1.14
Log Kow (Exper. database match) = 1.05
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 277.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000288 (Modified Grain method)
MP (exp database): 58 deg C
BP (exp database): 157 @ 16 mm Hg deg C
Subcooled liquid VP: 0.000583 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): 3.047e+004
log Kow used: 1.05 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3708 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.53E-010 atm-m3/mole
Group Method: 6.14E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.892E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (exp database)
Log Kaw used: -7.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0977
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9067 (weeks )
Biowin4 (Primary Survey Model) : 3.9119 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7998
Biowin6 (MITI Non-Linear Model): 0.9051
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9112
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): 0.0777 Pa (0.000583 mm Hg)
Log Koa (Koawin est ): 9.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.86E-005 
Octanol/air (Koa) model: 0.000266 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00139 
Mackay model : 0.00308 
Octanol/air (Koa) model: 0.0208 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.8179 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.477 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00224 (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 = -0.542 (BCF = 0.2874)
log Kow used: 1.05 (expkow database)
Volatilization from Water:
Henry LC: 6.14E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1177 hours (49.06 days)
Half-Life from Model Lake : 1.295E+004 hours (539.5 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.64 4.95 1000 
Water 43.3 360 1000 
Soil 56 720 1000 
Sediment 0.0876 3.24e+003 0 
Persistence Time: 362 hr

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