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CAS Num: 000106-02-5

SMILES : O=C(OCCCCCCCCCCCCC1)C1

CHEM : Oxacyclohexadecan-2-one

MOL FOR: C15 H28 O2

MOL WT : 240.39

------------------------------ 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) = 6.15

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

Boiling Pt (deg C): 364.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.17E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00689 (Modified Grain method)

MP (exp database): 32 deg C

BP (exp database): 176 @ 15 mm Hg deg C

Subcooled liquid VP: 5.97E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00796 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1484

log Kow used: 6.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37.513 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.32E-003 atm-m3/mole (2.35E+002 Pa-m3/mole)

Group Method: 8.10E-004 atm-m3/mole (8.21E+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: 1.102E-004 atm-m3/mole (1.117E+001 Pa-m3/mole)

VP: 5.17E-005 mm Hg (source: MPBPVP)

WS: 0.148 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.15 (KowWin est)

Log Kaw used: -1.023 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.173

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8073

Biowin2 (Non-Linear Model) : 0.9753

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8082 (weeks )

Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6169

Biowin6 (MITI Non-Linear Model): 0.7931

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6723

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): 0.00796 Pa (5.97E-005 mm Hg)

Log Koa (Koawin est ): 7.173

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

Mackay model : 0.000377

Octanol/air (Koa) model: 3.66E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0134

Mackay model : 0.0293

Octanol/air (Koa) model: 0.000292

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.1508 E-12 cm3/molecule-sec

Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.702 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0213 (Junge-Pankow, Mackay avg)

0.000292 (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 : 1.825E+004 L/kg (Kow method)

Log Koc: 4.261 (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 = 3.727 (BCF = 5338 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3248 days (HL = 2.113 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.827 (BCF = 670.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.945 (BAF = 881.8)

log Kow used: 6.15 (estimated)

Volatilization from Water:

Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.703 hours

Half-Life from Model Lake : 159.5 hours (6.645 days)

Removal In Wastewater Treatment:

Total removal: 92.78 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 91.54 percent

Total to Air: 0.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.76 13.4 1000

Water 16.6 360 1000

Soil 79.4 720 1000

Sediment 2.28 3.24e+003 0

Persistence Time: 427 hr

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