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CAS Number: 699-61-6
SMILES : O=C1CCC2(O1)CCCCC2
CHEM : 1-Oxaspiro[4.5]decan-2-one
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00978 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3 (Modified Grain method)
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1647
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1317.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-004 atm-m3/mole (1.89E+001 Pa-m3/mole)
Group Method: 1.25E-005 atm-m3/mole (1.27E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.205E-006 atm-m3/mole (1.221E-001 Pa-m3/mole)
VP: 0.00978 mm Hg (source: MPBPVP)
WS: 1.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -2.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.047
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6644
Biowin2 (Non-Linear Model) : 0.9599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7865 (weeks )
Biowin4 (Primary Survey Model) : 3.7008 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8028
Biowin6 (MITI Non-Linear Model): 0.9292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1664
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): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 4.047
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 2.74E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 2.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1975 E-12 cm3/molecule-sec
Half-Life = 1.305 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.657 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
2.19E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 84.54 L/kg (Kow method)
Log Koc: 1.927 (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 = 0.938 (BCF = 8.666 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0781 days (HL = 0.08354 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.708)
Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.708)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 59.43 hours (2.476 days)
Half-Life from Model Lake : 752.5 hours (31.35 days)
Removal In Wastewater Treatment:
Total removal: 2.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.46 31.3 1000
Water 26.9 360 1000
Soil 70.4 720 1000
Sediment 0.175 3.24e+003 0
Persistence Time: 443 hr