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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

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