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CAS Num: 074499-60-8

SMILES : CCC(=O)C1CCC(c2ccccc12)(C)C

CHEM : 1-Propanone, 1-(1,2,3,4-tetrahydro-4,4-dimethyl-1-naphthalenyl)-

MOL FOR: C15 H20 O1

MOL WT : 216.33

------------------------------ 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) = 4.18

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

Boiling Pt (deg C): 302.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00054 (Modified Grain method)

VP (Pa, 25 deg C) : 0.072 (Modified Grain method)

Subcooled liquid VP: 0.00173 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9.721

log Kow used: 4.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.8972 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones

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

Bond Method : 8.03E-006 atm-m3/mole (8.13E-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: 1.581E-005 atm-m3/mole (1.602E+000 Pa-m3/mole)

VP: 0.00054 mm Hg (source: MPBPVP)

WS: 9.72 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.18 (KowWin est)

Log Kaw used: -3.484 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.664

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5221

Biowin2 (Non-Linear Model) : 0.1595

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2914 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3671

Biowin6 (MITI Non-Linear Model): 0.3136

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8059

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): 0.231 Pa (0.00173 mm Hg)

Log Koa (Koawin est ): 7.664

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

Mackay model : 1.3E-005

Octanol/air (Koa) model: 1.13E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00047

Mackay model : 0.00104

Octanol/air (Koa) model: 0.000905

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.7981 E-12 cm3/molecule-sec

Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.674 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000754 (Junge-Pankow, Mackay avg)

0.000905 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2580 L/kg (MCI method)

Log Koc: 3.412 (MCI method)

Koc : 2709 L/kg (Kow method)

Log Koc: 3.433 (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 = 2.424 (BCF = 265.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5164 days (HL = 3.284 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.863 (BCF = 730.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.867 (BAF = 736.1)

log Kow used: 4.18 (estimated)

Volatilization from Water:

Henry LC: 8.03E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 108.7 hours (4.531 days)

Half-Life from Model Lake : 1310 hours (54.57 days)

Removal In Wastewater Treatment:

Total removal: 39.10 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 38.44 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.638 17.3 1000

Water 17 900 1000

Soil 79.9 1.8e+003 1000

Sediment 2.49 8.1e+003 0

Persistence Time: 1.08e+003 hr

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