4-Propyl-1,2-benzenediol C9H12O2 structure

C9H12O2 structure
Molecular Formula C9H12O2
Average mass 152.190 Da
Density 1.1±0.1 g/cm3
Boiling Point 286.4±20.0 °C at 760 mmHg
Flash Point 138.9±16.4 °C
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 46.3±3.0 dyne/cm
Molar Volume 135.6±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 138.9±16.4 °C
Index of Refraction: 1.565
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.98
ACD/KOC (pH 5.5): 588.55
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.65
ACD/KOC (pH 7.4): 584.82
Polar Surface Area: 40 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 135.6±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) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000236 (Modified Grain method)
 Subcooled liquid VP: 0.000785 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): 1830
 log Kow used: 2.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-010 atm-m3/mole
 Group Method: 1.90E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.582E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: -8.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.895
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9614
 Biowin2 (Non-Linear Model) : 0.9624
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9008 (weeks )
 Biowin4 (Primary Survey Model) : 3.6390 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4066
 Biowin6 (MITI Non-Linear Model): 0.4486
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5359
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.105 Pa (0.000785 mm Hg)
 Log Koa (Koawin est ): 10.895
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.87E-005 
 Octanol/air (Koa) model: 0.0193 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00103 
 Mackay model : 0.00229 
 Octanol/air (Koa) model: 0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.7561 E-12 cm3/molecule-sec
 Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.148 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2557
 Log Koc: 3.408 

 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 = 1.273 (BCF = 18.74)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 1.9E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.801E+006 hours (1.584E+005 days)
 Half-Life from Model Lake : 4.147E+007 hours (1.728E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 3.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.17 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 0.0034 4.3 1000 
 Water 18.4 360 1000 
 Soil 81.4 720 1000 
 Sediment 0.142 3.24e+003 0 
 Persistence Time: 753 hr




 

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