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CAS Num: 002721-22-4

SMILES : O=C1OC(CCC1)CCCCCCCCC

CHEM : 2H-Pyran-2-one, tetrahydro-6-nonyl-

MOL FOR: C14 H26 O2

MOL WT : 226.36

------------------------------ 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) = 4.53

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

Boiling Pt (deg C): 338.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000179 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0239 (Modified Grain method)

Subcooled liquid VP: 0.000244 mm Hg (25 deg C, Mod-Grain method)

: 0.0326 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.294

log Kow used: 4.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0998 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)

Group Method: 9.52E-004 atm-m3/mole (9.64E+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: 1.242E-005 atm-m3/mole (1.258E+000 Pa-m3/mole)

VP: 0.000179 mm Hg (source: MPBPVP)

WS: 4.29 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.53 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.678

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9224

Biowin2 (Non-Linear Model) : 0.9967

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1375 (weeks )

Biowin4 (Primary Survey Model) : 4.0192 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8498

Biowin6 (MITI Non-Linear Model): 0.9222

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4980

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): 0.0325 Pa (0.000244 mm Hg)

Log Koa (Koawin est ): 5.678

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

Mackay model : 9.22E-005

Octanol/air (Koa) model: 1.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00332

Mackay model : 0.00732

Octanol/air (Koa) model: 9.36E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.0857 E-12 cm3/molecule-sec

Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.725 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00532 (Junge-Pankow, Mackay avg)

9.36E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2412 L/kg (MCI method)

Log Koc: 3.382 (MCI method)

Koc : 2318 L/kg (Kow method)

Log Koc: 3.365 (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 = 1.283 (BCF = 19.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7112 days (HL = 0.1944 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.910 (BCF = 81.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.910 (BAF = 81.24)

log Kow used: 4.53 (estimated)

Volatilization from Water:

Henry LC: 0.000952 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.461 hours

Half-Life from Model Lake : 153 hours (6.375 days)

Removal In Wastewater Treatment:

Total removal: 65.59 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 52.67 percent

Total to Air: 12.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.96 13.4 1000

Water 16.9 360 1000

Soil 79.9 720 1000

Sediment 1.31 3.24e+003 0

Persistence Time: 405 hr

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