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CAS Number: 37936-58-6
SMILES : CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
CHEM : (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro
-3aH-azuleno[5,4-d]furan-2-one
MOL FOR: C15 H18 O2
MOL WT : 230.31
------------------------------ 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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00389 (Modified Grain method)
Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
: 0.0209 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 52.68
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2042 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-004 atm-m3/mole (1.95E+001 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: 1.674E-007 atm-m3/mole (1.696E-002 Pa-m3/mole)
VP: 2.91E-005 mm Hg (source: MPBPVP)
WS: 52.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -2.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8121
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8304 (weeks )
Biowin4 (Primary Survey Model) : 3.7444 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5110
Biowin6 (MITI Non-Linear Model): 0.2103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3585
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0209 Pa (0.000157 mm Hg)
Log Koa (Koawin est ): 5.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000143
Octanol/air (Koa) model: 5.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00515
Mackay model : 0.0113
Octanol/air (Koa) model: 4.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 167.8551 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.765 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.399 Min
Fraction sorbed to airborne particulates (phi):
0.00824 (Junge-Pankow, Mackay avg)
4.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3321 L/kg (MCI method)
Log Koc: 3.521 (MCI method)
Koc : 442.7 L/kg (Kow method)
Log Koc: 2.646 (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 = 1.799 (BCF = 63.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1687 days (HL = 0.6781 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110)
Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.000193 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.152 hours
Half-Life from Model Lake : 194.4 hours (8.099 days)
Removal In Wastewater Treatment:
Total removal: 15.81 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.70 percent
Total to Air: 7.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0615 0.434 1000
Water 19.1 360 1000
Soil 78.9 720 1000
Sediment 2 3.24e+003 0
Persistence Time: 433 hr