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CAS Num: 000275-51-4
SMILES : C1=CC=C2C=CC=C2C=C1
CHEM : Azulene
MOL FOR: C10 H8
MOL WT : 128.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.38
Log Kow (Exper. database match) = 3.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 201.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0858 (Modified Grain method)
VP (Pa, 25 deg C) : 11.4 (Modified Grain method)
MP (exp database): 99 deg C
Subcooled liquid VP: 0.45 mm Hg (25 deg C, Mod-Grain method)
: 60 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.22
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.404 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-002 atm-m3/mole (3.98E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.881E-004 atm-m3/mole (2.920E+001 Pa-m3/mole)
VP: 0.0858 mm Hg (source: MPBPVP)
WS: 50.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: 0.206 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6865
Biowin2 (Non-Linear Model) : 0.7665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9159 (weeks )
Biowin4 (Primary Survey Model) : 3.6628 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3803
Biowin6 (MITI Non-Linear Model): 0.2796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2479
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0183
BioHC Half-Life (days) : 10.4314
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 60 Pa (0.45 mm Hg)
Log Koa (Koawin est ): 2.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-008
Octanol/air (Koa) model: 2.42E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-006
Mackay model : 4E-006
Octanol/air (Koa) model: 1.94E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 255.1437 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.503 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec
Half-Life = 0.638 Days (at 7E11 mol/cm3)
Half-Life = 15.323 Hrs
Fraction sorbed to airborne particulates (phi):
2.9E-006 (Junge-Pankow, Mackay avg)
1.94E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1544 L/kg (MCI method)
Log Koc: 3.189 (MCI method)
Koc : 598.2 L/kg (Kow method)
Log Koc: 2.777 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5562 days (HL = 3.599 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 151.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.1)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 0.0393 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.172 hours
Half-Life from Model Lake : 107.7 hours (4.488 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 4.01 percent
Total to Air: 89.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.785 0.944 1000
Water 47.5 360 1000
Soil 49.2 720 1000
Sediment 2.46 3.24e+003 0
Persistence Time: 130 hr