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CAS Num: 001196-01-6

SMILES : O=C1C2C(C(C2)C(=C1)C)(C)C

CHEM : Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ 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) = 3.21

Log Kow (Exper. database match) = 2.23

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 215.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.136 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 18.2 (Mean VP of Antoine & Grain methods)

MP (exp database): 9.8 deg C

BP (exp database): 227.5 deg C

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

Water Solubility at 25 deg C (mg/L): 943.4

log Kow used: 2.23 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.518 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 : 3.87E-005 atm-m3/mole (3.93E+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: 2.849E-005 atm-m3/mole (2.887E+000 Pa-m3/mole)

VP: 0.136 mm Hg (source: MPBPVP)

WS: 943 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.23 (exp database)

Log Kaw used: -2.801 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.031

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4989

Biowin2 (Non-Linear Model) : 0.2141

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4553 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5026

Biowin6 (MITI Non-Linear Model): 0.3742

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2434

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): 17.2 Pa (0.129 mm Hg)

Log Koa (Koawin est ): 5.031

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

Mackay model : 1.74E-007

Octanol/air (Koa) model: 2.64E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.3E-006

Mackay model : 1.4E-005

Octanol/air (Koa) model: 2.11E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.3732 E-12 cm3/molecule-sec

Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.577 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

1.01E-005 (Junge-Pankow, Mackay avg)

2.11E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 124.1 L/kg (MCI method)

Log Koc: 2.094 (MCI method)

Koc : 226 L/kg (Kow method)

Log Koc: 2.354 (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 = 1.138 (BCF = 13.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1121 days (HL = 0.7725 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.245 (BCF = 17.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.245 (BAF = 17.59)

log Kow used: 2.23 (expkow database)

Volatilization from Water:

Henry LC: 3.87E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 19.79 hours

Half-Life from Model Lake : 318.7 hours (13.28 days)

Removal In Wastewater Treatment:

Total removal: 4.53 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.39 percent

Total to Air: 2.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.128 1.71 1000

Water 22.1 900 1000

Soil 77.6 1.8e+003 1000

Sediment 0.175 8.1e+003 0

Persistence Time: 819 hr

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