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CAS Num: 000529-05-5
SMILES : C(C=C1C(=CC=2)C)=C(C)C1=CC2CC
CHEM : AZULENE, 7-ETHYL-1,4-DIMETHYL-
MOL FOR: C14 H16
MOL WT : 184.28
------------------------------ 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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 269.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0164 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.19 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 161 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2979
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3327 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-001 atm-m3/mole (2.03E+004 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: 1.335E-002 atm-m3/mole (1.353E+003 Pa-m3/mole)
VP: 0.0164 mm Hg (source: MPBPVP)
WS: 0.298 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: 0.915 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.595
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7919 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2455
Biowin6 (MITI Non-Linear Model): 0.1030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2557
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8140
BioHC Half-Life (days) : 6.5166
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.24 Pa (0.0168 mm Hg)
Log Koa (Koawin est ): 4.595
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-006
Octanol/air (Koa) model: 9.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-005
Mackay model : 0.000107
Octanol/air (Koa) model: 7.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 402.2633 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.144 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.662498 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.607 Min
Fraction sorbed to airborne particulates (phi):
7.78E-005 (Junge-Pankow, Mackay avg)
7.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.267E+004 L/kg (MCI method)
Log Koc: 4.103 (MCI method)
Koc : 6.05E+004 L/kg (Kow method)
Log Koc: 4.782 (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 = 3.305 (BCF = 2018 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5864 days (HL = 38.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.892 (BCF = 7801)
Log BAF Arnot-Gobas method (upper trophic) = 4.857 (BAF = 7.2e+004)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.201 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.389 hours
Half-Life from Model Lake : 129 hours (5.374 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.95 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 58.48 percent
Total to Air: 40.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.197 0.332 1000
Water 34.9 360 1000
Soil 52 720 1000
Sediment 12.9 3.24e+003 0
Persistence Time: 176 hr