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CAS Number: 5090-54-0

SMILES : CC(C)C1CCC2(CCCC(=O)C2(C1)C)C

CHEM : (7R)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen

-1-one

MOL FOR: C15 H26 O1

MOL WT : 222.37

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.72

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

Boiling Pt (deg C): 286.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00268 (Modified Grain method)

VP (Pa, 25 deg C) : 0.357 (Modified Grain method)

Subcooled liquid VP: 0.00717 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.101

log Kow used: 4.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.829 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.89E-004 atm-m3/mole (2.92E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.529E-004 atm-m3/mole (2.562E+001 Pa-m3/mole)

VP: 0.00268 mm Hg (source: MPBPVP)

WS: 3.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.72 (KowWin est)

Log Kaw used: -1.928 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.648

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2806

Biowin2 (Non-Linear Model) : 0.0172

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2610 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1978 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3853

Biowin6 (MITI Non-Linear Model): 0.2699

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3890

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): 0.956 Pa (0.00717 mm Hg)

Log Koa (Koawin est ): 6.648

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

Mackay model : 3.14E-006

Octanol/air (Koa) model: 1.09E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000113

Mackay model : 0.000251

Octanol/air (Koa) model: 8.73E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.0901 E-12 cm3/molecule-sec

Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.086 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000182 (Junge-Pankow, Mackay avg)

8.73E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2103 L/kg (MCI method)

Log Koc: 3.323 (MCI method)

Koc : 5389 L/kg (Kow method)

Log Koc: 3.731 (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 = 2.783 (BCF = 606.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5940 days (HL = 3.927 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.090 (BCF = 1231)

Log BAF Arnot-Gobas method (upper trophic) = 3.107 (BAF = 1278)

log Kow used: 4.72 (estimated)

Volatilization from Water:

Henry LC: 0.000289 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.543 hours

Half-Life from Model Lake : 174.6 hours (7.275 days)

Removal In Wastewater Treatment:

Total removal: 68.89 percent

Total biodegradation: 0.57 percent

Total sludge adsorption: 64.65 percent

Total to Air: 3.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.795 12.2 1000

Water 11.6 900 1000

Soil 86.2 1.8e+003 1000

Sediment 1.38 8.1e+003 0

Persistence Time: 934 hr

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