SMILES : C(CC1C)C(=C(CC2)C)C1CC2C(=C)C
CHEM : Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-
, [1S-(1.alpha.,7.alpha.,8a.beta.)]- (9CI)
CAS NUM: 003691-11-0
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 6.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.025 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): 0.04167
log Kow used: 6.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60725 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.15E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.581E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.40 (KowWin est)
Log Kaw used: 1.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.877
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 ): 4.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-007
Octanol/air (Koa) model: 1.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-005
Mackay model : 7.2E-005
Octanol/air (Koa) model: 1.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.1456 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.737 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,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 = 4.225 (BCF = 1.677e+004)
log Kow used: 6.40 (estimated)
Volatilization from Water:
Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.178 hours
Half-Life from Model Lake : 135.8 hours (5.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.03 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 64.11 percent
Total to Air: 34.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00617 0.197 1000
Water 2.95 900 1000
Soil 29.1 1.8e+003 1000
Sediment 67.9 8.1e+003 0
Persistence Time: 2.2e+003 hr