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CAS Number: 470-17-7
SMILES : C1C(=C)C2CC3C(=C)C(=O)OC3CC2(C)CC1
CHEM : Naphtho[2,3-b]furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)
-, [3aR-(3a#,4a#,8a,9a#)]-
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 3.35
Log Kow (Exper. database match) = 3.42
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.89E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00519 (Modified Grain method)
Subcooled liquid VP: 0.000227 mm Hg (25 deg C, Mod-Grain method)
: 0.0302 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 35.49
log Kow used: 3.42 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3213 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-004 atm-m3/mole (1.88E+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: 3.351E-007 atm-m3/mole (3.395E-002 Pa-m3/mole)
VP: 3.89E-005 mm Hg (source: MPBPVP)
WS: 35.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (exp database)
Log Kaw used: -2.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6272
Biowin2 (Non-Linear Model) : 0.8876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6139 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5881 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5935
Biowin6 (MITI Non-Linear Model): 0.3993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1817
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): 0.0303 Pa (0.000227 mm Hg)
Log Koa (Koawin est ): 5.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-005
Octanol/air (Koa) model: 8.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00357
Mackay model : 0.00787
Octanol/air (Koa) model: 6.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1772 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec
Half-Life = 0.490 Days (at 7E11 mol/cm3)
Half-Life = 11.766 Hrs
Fraction sorbed to airborne particulates (phi):
0.00572 (Junge-Pankow, Mackay avg)
6.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3012 L/kg (MCI method)
Log Koc: 3.479 (MCI method)
Koc : 563.9 L/kg (Kow method)
Log Koc: 2.751 (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 = 1.924 (BCF = 83.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3334 days (HL = 0.464 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.058 (BCF = 114.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.058 (BAF = 114.3)
log Kow used: 3.42 (expkow database)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.353 hours
Half-Life from Model Lake : 197.1 hours (8.213 days)
Removal In Wastewater Treatment:
Total removal: 18.34 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.72 percent
Total to Air: 7.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.162 2.42 1000
Water 12.1 900 1000
Soil 85.7 1.8e+003 1000
Sediment 2.08 8.1e+003 0
Persistence Time: 974 hr