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CAS Number: 30557-76-7

SMILES : CC1(C2CCC3(C2)C(C1=C)CCC3(=O))C

CHEM : (1R,8R)-7,7-dimethyl-6-methylenetricyclo[6.2.1.01,5]undecan-2-one

MOL FOR: C14 H20 O1

MOL WT : 204.31

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.35

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

Boiling Pt (deg C): 275.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00433 (Modified Grain method)

VP (Pa, 25 deg C) : 0.577 (Modified Grain method)

Subcooled liquid VP: 0.0121 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 56.81

log Kow used: 3.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.375 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.43E-005 atm-m3/mole (8.54E+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: 2.049E-005 atm-m3/mole (2.076E+000 Pa-m3/mole)

VP: 0.00433 mm Hg (source: MPBPVP)

WS: 56.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.35 (KowWin est)

Log Kaw used: -2.463 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.813

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2892

Biowin2 (Non-Linear Model) : 0.0221

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3009 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2239 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4940

Biowin6 (MITI Non-Linear Model): 0.3270

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0516

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): 1.61 Pa (0.0121 mm Hg)

Log Koa (Koawin est ): 5.813

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

Mackay model : 1.86E-006

Octanol/air (Koa) model: 1.6E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.72E-005

Mackay model : 0.000149

Octanol/air (Koa) model: 1.28E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 70.0591 E-12 cm3/molecule-sec

Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.832 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.000108 (Junge-Pankow, Mackay avg)

1.28E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1291 L/kg (MCI method)

Log Koc: 3.111 (MCI method)

Koc : 941.2 L/kg (Kow method)

Log Koc: 2.974 (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 = 1.880 (BCF = 75.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0350 days (HL = 1.084 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.195 (BCF = 156.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.195 (BAF = 156.7)

log Kow used: 3.35 (estimated)

Volatilization from Water:

Henry LC: 8.43E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.39 hours

Half-Life from Model Lake : 244.1 hours (10.17 days)

Removal In Wastewater Treatment:

Total removal: 13.66 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.68 percent

Total to Air: 3.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.195 3.18 1000

Water 14.5 900 1000

Soil 84.3 1.8e+003 1000

Sediment 1.04 8.1e+003 0

Persistence Time: 975 hr

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