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CAS Num: 000477-43-0
SMILES : O=C(OC1C(C(=C)C2)C(C2)C3=C)C(=C)C1CC3
CHEM : Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, [3aS
-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.)]- (9CI)
MOL FOR: C15 H18 O2
MOL WT : 230.31
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 343.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00479 (Modified Grain method)
Subcooled liquid VP: 0.000189 mm Hg (25 deg C, Mod-Grain method)
: 0.0252 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 45.13
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6573 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-004 atm-m3/mole (1.66E+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: 2.411E-007 atm-m3/mole (2.443E-002 Pa-m3/mole)
VP: 3.59E-005 mm Hg (source: MPBPVP)
WS: 45.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -2.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.486
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) : 0.5365
Biowin6 (MITI Non-Linear Model): 0.2540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2445
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): 0.0252 Pa (0.000189 mm Hg)
Log Koa (Koawin est ): 5.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000119
Octanol/air (Koa) model: 7.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00428
Mackay model : 0.00943
Octanol/air (Koa) model: 6.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.6322 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.960 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.537500 E-17 cm3/molecule-sec
Half-Life = 0.324 Days (at 7E11 mol/cm3)
Half-Life = 7.775 Hrs
Fraction sorbed to airborne particulates (phi):
0.00686 (Junge-Pankow, Mackay avg)
6.01E-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 : 490.2 L/kg (Kow method)
Log Koc: 2.690 (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 = 1.851 (BCF = 71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1946 days (HL = 0.6389 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.3)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 0.000163 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7 hours
Half-Life from Model Lake : 203.6 hours (8.484 days)
Removal In Wastewater Treatment:
Total removal: 15.86 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.88 percent
Total to Air: 6.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.209 1.54 1000
Water 19.4 360 1000
Soil 78.3 720 1000
Sediment 2.03 3.24e+003 0
Persistence Time: 437 hr