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CAS Number: 55764-18-6

SMILES : O=C(OC(C(C(C12)CC3)C3)C1)C2

CHEM : 1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro-

MOL FOR: C10 H14 O2

MOL WT : 166.22

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 1.44

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

Boiling Pt (deg C): 282.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00455 (Modified Grain method)

VP (Pa, 25 deg C) : 0.607 (Modified Grain method)

Subcooled liquid VP: 0.00491 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3791

log Kow used: 1.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 189.41 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.09E-004 atm-m3/mole (1.11E+001 Pa-m3/mole)

Group Method: 5.48E-006 atm-m3/mole (5.55E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 2.625E-007 atm-m3/mole (2.660E-002 Pa-m3/mole)

VP: 0.00455 mm Hg (source: MPBPVP)

WS: 3.79E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (KowWin est)

Log Kaw used: -2.351 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.791

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8426

Biowin2 (Non-Linear Model) : 0.9912

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9721 (weeks )

Biowin4 (Primary Survey Model) : 3.8369 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7098

Biowin6 (MITI Non-Linear Model): 0.6980

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5657

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.655 Pa (0.00491 mm Hg)

Log Koa (Koawin est ): 3.791

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

Mackay model : 4.58E-006

Octanol/air (Koa) model: 1.52E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000165

Mackay model : 0.000366

Octanol/air (Koa) model: 1.21E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2468 E-12 cm3/molecule-sec

Half-Life = 0.873 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.480 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000266 (Junge-Pankow, Mackay avg)

1.21E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 223.3 L/kg (MCI method)

Log Koc: 2.349 (MCI method)

Koc : 45.29 L/kg (Kow method)

Log Koc: 1.656 (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 = 0.616 (BCF = 4.127 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1026 days (HL = 0.07895 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.981)

Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.981)

log Kow used: 1.44 (estimated)

Volatilization from Water:

Henry LC: 5.48E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 139.1 hours (5.794 days)

Half-Life from Model Lake : 1625 hours (67.71 days)

Removal In Wastewater Treatment:

Total removal: 2.26 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.71 21 1000

Water 25.8 360 1000

Soil 72.2 720 1000

Sediment 0.267 3.24e+003 0

Persistence Time: 458 hr

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