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CAS Number: 1725-04-8

SMILES : O=C(OCCCCCC1)CCCCCC1

CHEM : OXACYCLOTETRADECAN-2-ONE

MOL FOR: C13 H24 O2

MOL WT : 212.34

------------------------------ 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) = 5.17

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

Boiling Pt (deg C): 338.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000241 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0321 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.447

log Kow used: 5.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 152.04 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)

Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 4.653E-005 atm-m3/mole (4.715E+000 Pa-m3/mole)

VP: 0.000241 mm Hg (source: MPBPVP)

WS: 1.45 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.17 (KowWin est)

Log Kaw used: -1.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.441

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8206

Biowin2 (Non-Linear Model) : 0.9833

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8701 (weeks )

Biowin4 (Primary Survey Model) : 3.7703 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6609

Biowin6 (MITI Non-Linear Model): 0.8429

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4322

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): 0.0321 Pa (0.000241 mm Hg)

Log Koa (Koawin est ): 6.441

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

Mackay model : 9.34E-005

Octanol/air (Koa) model: 6.78E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00336

Mackay model : 0.00741

Octanol/air (Koa) model: 5.42E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.3247 E-12 cm3/molecule-sec

Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.862 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00539 (Junge-Pankow, Mackay avg)

5.42E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1436 L/kg (MCI method)

Log Koc: 3.157 (MCI method)

Koc : 5238 L/kg (Kow method)

Log Koc: 3.719 (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 = 3.079 (BCF = 1200 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0976 days (HL = 0.7987 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.507 (BCF = 321.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.510 (BAF = 323.3)

log Kow used: 5.17 (estimated)

Volatilization from Water:

Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.588 hours

Half-Life from Model Lake : 161.3 hours (6.722 days)

Removal In Wastewater Treatment:

Total removal: 83.17 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 80.33 percent

Total to Air: 2.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.06 15.7 1000

Water 18.1 360 1000

Soil 79 720 1000

Sediment 0.874 3.24e+003 0

Persistence Time: 416 hr

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