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CAS Num: 068071-23-8
SMILES : CC1CCC2=C1CC(C3OC3C2C)C(C)C
CHEM : Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene
)-, monoepoxide
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00762 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02 (Modified Grain method)
Subcooled liquid VP: 0.014 mm Hg (25 deg C, Mod-Grain method)
: 1.86 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.175
log Kow used: 5.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8867 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-003 atm-m3/mole (1.15E+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: 1.880E-003 atm-m3/mole (1.905E+002 Pa-m3/mole)
VP: 0.00762 mm Hg (source: MPBPVP)
WS: 1.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.23 (KowWin est)
Log Kaw used: -1.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2953
Biowin2 (Non-Linear Model) : 0.0279
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7035 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5201 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1304
Biowin6 (MITI Non-Linear Model): 0.0198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0681
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): 1.87 Pa (0.014 mm Hg)
Log Koa (Koawin est ): 6.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-006
Octanol/air (Koa) model: 8.95E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 7.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.0833 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.034 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.33E-005 (Junge-Pankow, Mackay avg)
7.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4853 L/kg (MCI method)
Log Koc: 3.686 (MCI method)
Koc : 5338 L/kg (Kow method)
Log Koc: 3.727 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.880E-001 L/mol-sec
Ka Half-Life at pH 7: 1.168 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.117 (BCF = 1308 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2702 days (HL = 18.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.659 (BCF = 4564)
Log BAF Arnot-Gobas method (upper trophic) = 4.089 (BAF = 1.228e+004)
log Kow used: 5.23 (estimated)
Volatilization from Water:
Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.277 hours
Half-Life from Model Lake : 149.3 hours (6.221 days)
Removal In Wastewater Treatment:
Total removal: 85.31 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 80.07 percent
Total to Air: 4.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.018 0.206 1000
Water 9.82 900 1000
Soil 87.4 1.8e+003 1000
Sediment 2.73 8.1e+003 0
Persistence Time: 892 hr