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CAS Number: 65620-50-0

SMILES : CC1CCC2(O1)C(CCCC2(C)O)(C)C

CHEM : 2,6,6,10-tetramethyl-4-oxaspiro[4.5]decan-10-ol

MOL FOR: C13 H24 O2

MOL WT : 212.34

------------------------------ 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) = 3.37

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 273.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 68.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000288 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0383 (Modified Grain method)

Subcooled liquid VP: 0.000735 mm Hg (25 deg C, Mod-Grain method)

: 0.0979 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 161

log Kow used: 3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1787.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.74E-008 atm-m3/mole (1.76E-003 Pa-m3/mole)

Group Method: 7.05E-009 atm-m3/mole (7.15E-004 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: 4.998E-007 atm-m3/mole (5.064E-002 Pa-m3/mole)

VP: 0.000288 mm Hg (source: MPBPVP)

WS: 161 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.37 (KowWin est)

Log Kaw used: -6.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.518

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2527

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0849 (months )

Biowin4 (Primary Survey Model) : 3.0713 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3975

Biowin6 (MITI Non-Linear Model): 0.2004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3028

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): 0.098 Pa (0.000735 mm Hg)

Log Koa (Koawin est ): 9.518

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.06E-005

Octanol/air (Koa) model: 0.000809

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0011

Mackay model : 0.00244

Octanol/air (Koa) model: 0.0608

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.1437 E-12 cm3/molecule-sec

Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.070 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00177 (Junge-Pankow, Mackay avg)

0.0608 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 91.06 L/kg (MCI method)

Log Koc: 1.959 (MCI method)

Koc : 193.7 L/kg (Kow method)

Log Koc: 2.287 (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 = 1.892 (BCF = 78.04 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1584 days (HL = 1.44 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.247 (BCF = 176.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.247 (BAF = 176.7)

log Kow used: 3.37 (estimated)

Volatilization from Water:

Henry LC: 1.74E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.903E+004 hours (2043 days)

Half-Life from Model Lake : 5.35E+005 hours (2.229E+004 days)

Removal In Wastewater Treatment:

Total removal: 10.40 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.23 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 0.0844 12.1 1000

Water 18.1 1.44e+003 1000

Soil 81.7 2.88e+003 1000

Sediment 0.118 1.3e+004 0

Persistence Time: 1.92e+003 hr

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