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CAS Number: 10486-26-7
SMILES : O=C(OC(C=C(C(C(C1C)CC2=C(C)C)C2)C)C1)CC
CHEM : 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethyl
idene)-, propanoate
MOL FOR: C18 H28 O2
MOL WT : 276.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.07E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00943 (Modified Grain method)
Subcooled liquid VP: 0.00026 mm Hg (25 deg C, Mod-Grain method)
: 0.0347 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07348
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36155 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-003 atm-m3/mole (3.08E+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: 3.500E-004 atm-m3/mole (3.546E+001 Pa-m3/mole)
VP: 7.07E-005 mm Hg (source: MPBPVP)
WS: 0.0735 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: -0.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.186
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7901
Biowin2 (Non-Linear Model) : 0.9594
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7285 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6779 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4001
Biowin6 (MITI Non-Linear Model): 0.0944
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3603
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): 0.0347 Pa (0.00026 mm Hg)
Log Koa (Koawin est ): 7.186
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-005
Octanol/air (Koa) model: 3.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00312
Mackay model : 0.00688
Octanol/air (Koa) model: 0.000301
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.7574 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.606 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):
0.005 (Junge-Pankow, Mackay avg)
0.000301 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.631E+004 L/kg (MCI method)
Log Koc: 4.212 (MCI method)
Koc : 2.154E+004 L/kg (Kow method)
Log Koc: 4.333 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.591E-002 L/mol-sec
Kb Half-Life at pH 8: 309.658 days
Kb Half-Life at pH 7: 8.478 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.807 (BCF = 6418 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2576 days (HL = 18.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.638 (BCF = 4347)
Log BAF Arnot-Gobas method (upper trophic) = 4.901 (BAF = 7.956e+004)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 0.00304 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.017 hours
Half-Life from Model Lake : 161.4 hours (6.725 days)
Removal In Wastewater Treatment:
Total removal: 93.24 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.30 percent
Total to Air: 1.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0119 0.148 1000
Water 8.89 900 1000
Soil 83.4 1.8e+003 1000
Sediment 7.66 8.1e+003 0
Persistence Time: 957 hr