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CAS Number: 34902-57-3

SMILES : O=C1C=CCCCCCCCCCCCCO1

CHEM : (3E)-oxacyclohexadec-3-en-2-one

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ 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) = 4.88

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

Boiling Pt (deg C): 366.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.29E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00705 (Modified Grain method)

Subcooled liquid VP: 5.49E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00732 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.859

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.842 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 1.09E-003 atm-m3/mole (1.10E+002 Pa-m3/mole)

Group Method: 1.90E-004 atm-m3/mole (1.92E+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: 8.925E-006 atm-m3/mole (9.043E-001 Pa-m3/mole)

VP: 5.29E-005 mm Hg (source: MPBPVP)

WS: 1.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: -1.351 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.231

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8082

Biowin2 (Non-Linear Model) : 0.9760

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8126 (weeks )

Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5958

Biowin6 (MITI Non-Linear Model): 0.7282

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5793

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): 0.00732 Pa (5.49E-005 mm Hg)

Log Koa (Koawin est ): 6.231

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

Mackay model : 0.00041

Octanol/air (Koa) model: 4.18E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0146

Mackay model : 0.0317

Octanol/air (Koa) model: 3.34E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.3974 E-12 cm3/molecule-sec

Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.520 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):

0.0232 (Junge-Pankow, Mackay avg)

3.34E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4770 L/kg (MCI method)

Log Koc: 3.679 (MCI method)

Koc : 3621 L/kg (Kow method)

Log Koc: 3.559 (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 = 2.888 (BCF = 772 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0560 days (HL = 0.8791 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.6)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.333 hours

Half-Life from Model Lake : 198.5 hours (8.273 days)

Removal In Wastewater Treatment:

Total removal: 74.45 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 71.87 percent

Total to Air: 1.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.826 6.58 1000

Water 18.7 360 1000

Soil 77.7 720 1000

Sediment 2.74 3.24e+003 0

Persistence Time: 443 hr

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