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CAS Num: 003691-12-1
SMILES : C(=C(C(CCC1C(=C)C)C)CC2)(C2C)C1
CHEM : Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-,
1S-(1.alpha.,4.alpha.,7.alpha.) -
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 6.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 261.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0245 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27 (Modified Grain method)
Subcooled liquid VP: 0.025 mm Hg (25 deg C, Mod-Grain method)
: 3.34 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02127
log Kow used: 6.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60725 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.15E-001 atm-m3/mole (8.26E+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: 3.097E-001 atm-m3/mole (3.138E+004 Pa-m3/mole)
VP: 0.0245 mm Hg (source: MPBPVP)
WS: 0.0213 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.74 (KowWin est)
Log Kaw used: 1.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.217
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6503
Biowin2 (Non-Linear Model) : 0.5267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5529 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2538
Biowin6 (MITI Non-Linear Model): 0.0784
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0314
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2930
BioHC Half-Life (days) : 19.6348
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.33 Pa (0.025 mm Hg)
Log Koa (Koawin est ): 5.217
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-007
Octanol/air (Koa) model: 4.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-005
Mackay model : 7.2E-005
Octanol/air (Koa) model: 3.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.3335 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.736 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 121.199997 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 13.616 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.23E-005 (Junge-Pankow, Mackay avg)
3.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.981E+004 L/kg (MCI method)
Log Koc: 4.297 (MCI method)
Koc : 7.067E+005 L/kg (Kow method)
Log Koc: 5.849 (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 = 4.113 (BCF = 1.296e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1094 days (HL = 128.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.985 (BCF = 9654)
Log BAF Arnot-Gobas method (upper trophic) = 6.498 (BAF = 3.149e+006)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.46 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.31 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 68.55 percent
Total to Air: 29.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 0.197 1000
Water 41.3 900 1000
Soil 21.5 1.8e+003 1000
Sediment 37.2 8.1e+003 0
Persistence Time: 214 hr