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CAS Num: 000117-98-6
SMILES : O=C(OC(C=C(C(C(C1C)CC2=C(C)C)C2)C)C1)C
CHEM : 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethyl
idene)-, acetate
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ 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) = 5.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 324.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000174 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0232 (Modified Grain method)
Subcooled liquid VP: 0.000514 mm Hg (25 deg C, Mod-Grain method)
: 0.0686 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2318
log Kow used: 5.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1819 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-003 atm-m3/mole (2.32E+002 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: 2.592E-004 atm-m3/mole (2.626E+001 Pa-m3/mole)
VP: 0.000174 mm Hg (source: MPBPVP)
WS: 0.232 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.78 (KowWin est)
Log Kaw used: -1.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.809
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7968
Biowin2 (Non-Linear Model) : 0.9665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7595 (weeks )
Biowin4 (Primary Survey Model) : 3.6981 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3925
Biowin6 (MITI Non-Linear Model): 0.0923
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3343
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): 0.0685 Pa (0.000514 mm Hg)
Log Koa (Koawin est ): 6.809
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.38E-005
Octanol/air (Koa) model: 1.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00158
Mackay model : 0.00349
Octanol/air (Koa) model: 0.000126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.3428 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.607 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):
0.00253 (Junge-Pankow, Mackay avg)
0.000126 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8550 L/kg (MCI method)
Log Koc: 3.932 (MCI method)
Koc : 1.139E+004 L/kg (Kow method)
Log Koc: 4.057 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.483 (BCF = 3043 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1184 days (HL = 13.14 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.597 (BCF = 3954)
Log BAF Arnot-Gobas method (upper trophic) = 4.255 (BAF = 1.799e+004)
log Kow used: 5.78 (estimated)
Volatilization from Water:
Henry LC: 0.00229 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.067 hours
Half-Life from Model Lake : 158.4 hours (6.599 days)
Removal In Wastewater Treatment:
Total removal: 91.52 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 88.07 percent
Total to Air: 2.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0254 0.148 1000
Water 15.8 360 1000
Soil 80.3 720 1000
Sediment 3.93 3.24e+003 0
Persistence Time: 411 hr