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CAS Number: 10486-25-6
SMILES : O=COC(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)-, formate
MOL FOR: C16 H24 O2
MOL WT : 248.37
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000343 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0457 (Modified Grain method)
Subcooled liquid VP: 0.000992 mm Hg (25 deg C, Mod-Grain method)
: 0.132 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8142
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3441 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-003 atm-m3/mole (3.18E+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: 1.377E-004 atm-m3/mole (1.395E+001 Pa-m3/mole)
VP: 0.000343 mm Hg (source: MPBPVP)
WS: 0.814 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -0.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.132
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8035
Biowin2 (Non-Linear Model) : 0.9724
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7905 (weeks )
Biowin4 (Primary Survey Model) : 3.7184 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4338
Biowin6 (MITI Non-Linear Model): 0.1301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4139
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): 0.132 Pa (0.000992 mm Hg)
Log Koa (Koawin est ): 6.132
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27E-005
Octanol/air (Koa) model: 3.33E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000819
Mackay model : 0.00181
Octanol/air (Koa) model: 2.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.3006 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):
0.00131 (Junge-Pankow, Mackay avg)
2.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5578 L/kg (MCI method)
Log Koc: 3.746 (MCI method)
Koc : 5727 L/kg (Kow method)
Log Koc: 3.758 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.765E+000 L/mol-sec
Kb Half-Life at pH 8: 2.131 days
Kb Half-Life at pH 7: 21.305 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.122 (BCF = 1325 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7411 days (HL = 5.509 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.278 (BCF = 1895)
Log BAF Arnot-Gobas method (upper trophic) = 3.369 (BAF = 2338)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 0.00314 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.902 hours
Half-Life from Model Lake : 152.9 hours (6.371 days)
Removal In Wastewater Treatment:
Total removal: 87.38 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 76.63 percent
Total to Air: 10.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0279 0.148 1000
Water 16.4 360 1000
Soil 80.8 720 1000
Sediment 2.77 3.24e+003 0
Persistence Time: 389 hr