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CAS Number: 23747-14-0

SMILES : O=C1C=C2C3(C(C1)(C)C)CC(C2(C)C)CC3

CHEM : 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetram

ethyl-

MOL FOR: C15 H22 O1

MOL WT : 218.34

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 4.02

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

Boiling Pt (deg C): 287.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 86.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00171 (Modified Grain method)

VP (Pa, 25 deg C) : 0.228 (Modified Grain method)

Subcooled liquid VP: 0.0066 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 13.02

log Kow used: 4.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2604 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 7.04E-005 atm-m3/mole (7.14E+000 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: 3.773E-005 atm-m3/mole (3.823E+000 Pa-m3/mole)

VP: 0.00171 mm Hg (source: MPBPVP)

WS: 13 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.02 (KowWin est)

Log Kaw used: -2.541 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.561

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0986

Biowin2 (Non-Linear Model) : 0.0033

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0578 (months )

Biowin4 (Primary Survey Model) : 3.0502 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4823

Biowin6 (MITI Non-Linear Model): 0.3048

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3909

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): 0.88 Pa (0.0066 mm Hg)

Log Koa (Koawin est ): 6.561

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

Mackay model : 3.41E-006

Octanol/air (Koa) model: 8.93E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000123

Mackay model : 0.000273

Octanol/air (Koa) model: 7.15E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 83.6069 E-12 cm3/molecule-sec

Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.535 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.000198 (Junge-Pankow, Mackay avg)

7.15E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1878 L/kg (MCI method)

Log Koc: 3.274 (MCI method)

Koc : 2209 L/kg (Kow method)

Log Koc: 3.344 (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 v3.01):

Log BCF from regression-based method = 2.318 (BCF = 207.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1870 days (HL = 1.538 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.609 (BCF = 406.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.609 (BAF = 406.7)

log Kow used: 4.02 (estimated)

Volatilization from Water:

Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 13.8 hours

Half-Life from Model Lake : 274.4 hours (11.43 days)

Removal In Wastewater Treatment:

Total removal: 33.02 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 30.24 percent

Total to Air: 2.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.12 3.01 1000

Water 11.1 1.44e+003 1000

Soil 87.4 2.88e+003 1000

Sediment 1.43 1.3e+004 0

Persistence Time: 1.5e+003 hr

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