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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

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