SMILES : C1=CC(C)=C2C=CC(C)=C2C=C1C(C)C
CHEM : Azulene, 1,4-dimethyl-7-(1-methylethyl)-
CAS NUM: 000489-84-9
MOL FOR: C15 H18
MOL WT : 198.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 275.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)
MP (exp database): 31.5 deg C
BP (exp database): 153 @ 7 mm Hg deg C
Subcooled liquid VP: 0.0122 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): 0.1115
log Kow used: 5.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2216 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.67E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.481E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.93 (KowWin est)
Log Kaw used: 1.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.892
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6531
Biowin2 (Non-Linear Model) : 0.5480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7609 (weeks )
Biowin4 (Primary Survey Model) : 3.5616 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1041
Biowin6 (MITI Non-Linear Model): 0.0440
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0157
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9417
BioHC Half-Life (days) : 8.7442
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.63 Pa (0.0122 mm Hg)
Log Koa (Koawin est ): 4.892
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-006
Octanol/air (Koa) model: 1.91E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-005
Mackay model : 0.000148
Octanol/air (Koa) model: 1.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 343.0970 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.446 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.667500 E-17 cm3/molecule-sec
Half-Life = 0.098 Days (at 7E11 mol/cm3)
Half-Life = 2.357 Hrs
Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.48E+004
Log Koc: 4.395
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 = 3.867 (BCF = 7365)
log Kow used: 5.93 (estimated)
Volatilization from Water:
Henry LC: 0.267 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.119 hours
Half-Life from Model Lake : 133.8 hours (5.575 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.74 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 63.23 percent
Total to Air: 35.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0518 0.568 1000
Water 7.61 360 1000
Soil 42.2 720 1000
Sediment 50.1 3.24e+003 0
Persistence Time: 723 hr