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CAS Number: 89-88-3
SMILES : OC(C=C(C(C(C1C)CC2=C(C)C)C2)C)C1
CHEM : 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethyl
idene)-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00284 (Modified Grain method)
Subcooled liquid VP: 5.58E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00744 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.203
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.055 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-005 atm-m3/mole (3.56E+000 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: 6.711E-007 atm-m3/mole (6.800E-002 Pa-m3/mole)
VP: 2.13E-005 mm Hg (source: MPBPVP)
WS: 9.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -2.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.622
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8014
Biowin2 (Non-Linear Model) : 0.7306
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
Biowin4 (Primary Survey Model) : 3.6593 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3345
Biowin6 (MITI Non-Linear Model): 0.0735
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00744 Pa (5.58E-005 mm Hg)
Log Koa (Koawin est ): 7.622
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000403
Octanol/air (Koa) model: 1.03E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0144
Mackay model : 0.0313
Octanol/air (Koa) model: 0.000822
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.9744 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.594 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0228 (Junge-Pankow, Mackay avg)
0.000822 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1529 L/kg (MCI method)
Log Koc: 3.184 (MCI method)
Koc : 1438 L/kg (Kow method)
Log Koc: 3.158 (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 = 2.820 (BCF = 660.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3711 days (HL = 23.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.538 (BCF = 3453)
Log BAF Arnot-Gobas method (upper trophic) = 3.801 (BAF = 6326)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 3.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 26.21 hours (1.092 days)
Half-Life from Model Lake : 410.4 hours (17.1 days)
Removal In Wastewater Treatment:
Total removal: 69.79 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.67 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0173 0.148 1000
Water 22.9 360 1000
Soil 75.9 720 1000
Sediment 1.17 3.24e+003 0
Persistence Time: 451 hr