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CAS Num: 000564-20-5

SMILES : O=C(OC(C1C(C(C(CC2)(C)C)C3)(C2)C)(C3)C)C1

CHEM : Naphtho 2,1-b furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, 3aR

-(3a.alpha.,5a.beta.,9a.alpha.,9b.beta.) -

MOL FOR: C16 H26 O2

MOL WT : 250.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.86

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

Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 107.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.22E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00429 (Modified Grain method)

Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)

: 0.0274 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 11.99

log Kow used: 3.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4601 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.98E-004 atm-m3/mole (6.06E+001 Pa-m3/mole)

Group Method: 3.38E-005 atm-m3/mole (3.42E+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: 8.848E-007 atm-m3/mole (8.965E-002 Pa-m3/mole)

VP: 3.22E-005 mm Hg (source: MPBPVP)

WS: 12 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.86 (KowWin est)

Log Kaw used: -1.612 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2507

Biowin2 (Non-Linear Model) : 0.1629

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1497 (months )

Biowin4 (Primary Survey Model) : 3.2551 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6587

Biowin6 (MITI Non-Linear Model): 0.5445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9542

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): 0.0273 Pa (0.000205 mm Hg)

Log Koa (Koawin est ): 5.472

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

Mackay model : 0.00011

Octanol/air (Koa) model: 7.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00395

Mackay model : 0.0087

Octanol/air (Koa) model: 5.82E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.8828 E-12 cm3/molecule-sec

Half-Life = 0.770 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.245 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00633 (Junge-Pankow, Mackay avg)

5.82E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4157 L/kg (MCI method)

Log Koc: 3.619 (MCI method)

Koc : 987.6 L/kg (Kow method)

Log Koc: 2.995 (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 = 2.211 (BCF = 162.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4191 days (HL = 0.381 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.124 (BCF = 133.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.124 (BAF = 133.1)

log Kow used: 3.86 (estimated)

Volatilization from Water:

Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 29.02 hours (1.209 days)

Half-Life from Model Lake : 449.3 hours (18.72 days)

Removal In Wastewater Treatment:

Total removal: 25.30 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.66 percent

Total to Air: 1.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.503 18.5 1000

Water 11.6 1.44e+003 1000

Soil 84.3 2.88e+003 1000

Sediment 3.54 1.3e+004 0

Persistence Time: 1.62e+003 hr

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