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CAS Number: 91069-40-8
SMILES : CCC1CCC2(CCC(=O)O2)CC1
CHEM : (5r,8r)-8-ethyl-1-oxaspiro[4.5]decan-2-one
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00165 (Modified Grain method)
VP (Pa, 25 deg C) : 0.22 (Modified Grain method)
Subcooled liquid VP: 0.00262 mm Hg (25 deg C, Mod-Grain method)
: 0.349 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 203.7
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 136.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-004 atm-m3/mole (3.33E+001 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+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: 1.943E-006 atm-m3/mole (1.968E-001 Pa-m3/mole)
VP: 0.00165 mm Hg (source: MPBPVP)
WS: 204 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -1.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.701
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7619
Biowin6 (MITI Non-Linear Model): 0.8639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0605
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): 0.349 Pa (0.00262 mm Hg)
Log Koa (Koawin est ): 4.701
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E-006
Octanol/air (Koa) model: 1.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00031
Mackay model : 0.000687
Octanol/air (Koa) model: 9.86E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7107 E-12 cm3/molecule-sec
Half-Life = 0.913 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.960 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000498 (Junge-Pankow, Mackay avg)
9.86E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 359.5 L/kg (MCI method)
Log Koc: 2.556 (MCI method)
Koc : 266 L/kg (Kow method)
Log Koc: 2.425 (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 = 1.537 (BCF = 34.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6851 days (HL = 0.2065 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.584 (BCF = 38.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.584 (BAF = 38.37)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 27.64 hours (1.152 days)
Half-Life from Model Lake : 414.7 hours (17.28 days)
Removal In Wastewater Treatment:
Total removal: 6.01 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.32 percent
Total to Air: 1.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.977 21.9 1000
Water 18.3 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.367 8.1e+003 0
Persistence Time: 962 hr