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CAS Number: 1438-57-9
SMILES : O(C(C1)(CC(=O)O)C)C(C1)(C(=CC2)C)C(CCC3)(C2C3(C)C)C
CHEM : SPIRO[FURAN-2(3H),1'(4'H)-NAPHTHALENE]-5-ACETIC ACID, 4,4'A,5,5',6',7
'
MOL FOR: C20 H32 O3
MOL WT : 320.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000198 (Modified Grain method)
MP (exp database): 100.5 deg C
Subcooled liquid VP: 8.07E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00108 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09366
log Kow used: 6.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2724 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.87E-009 atm-m3/mole (8.99E-004 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: 6.663E-006 atm-m3/mole (6.752E-001 Pa-m3/mole)
VP: 1.48E-006 mm Hg (source: MPBPVP)
WS: 0.0937 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.31 (KowWin est)
Log Kaw used: -6.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4154
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9984 (months )
Biowin4 (Primary Survey Model) : 3.1474 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4003
Biowin6 (MITI Non-Linear Model): 0.0947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6973
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): 0.00108 Pa (8.07E-006 mm Hg)
Log Koa (Koawin est ): 12.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00279
Octanol/air (Koa) model: 1.38
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0915
Mackay model : 0.182
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.1304 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.221 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.137 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3998 L/kg (MCI method)
Log Koc: 3.602 (MCI method)
Koc : 3592 L/kg (Kow method)
Log Koc: 3.555 (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 v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3314 days (HL = 21.45 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.685 (BCF = 4846)
Log BAF Arnot-Gobas method (upper trophic) = 5.083 (BAF = 1.209e+005)
log Kow used: 6.31 (estimated)
Volatilization from Water:
Henry LC: 8.87E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.182E+005 hours (4924 days)
Half-Life from Model Lake : 1.289E+006 hours (5.372E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.11 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.33 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0209 1.47 1000
Water 11 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 2.93 1.3e+004 0
Persistence Time: 2.11e+003 hr