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CAS Num: 000502-26-1

SMILES : O=C(OC1CCCCCCCCCCCCCC)CC1

CHEM : 2(3H)-FURANONE, DIHYDRO-5-TETRADECYL-

MOL FOR: C18 H34 O2

MOL WT : 282.47

------------------------------ 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) = 6.50

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

Boiling Pt (deg C): 384.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.03E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000671 (Modified Grain method)

Subcooled liquid VP: 2E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00267 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.04395

log Kow used: 6.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0060705 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.42E-003 atm-m3/mole (5.49E+002 Pa-m3/mole)

Group Method: 3.79E-003 atm-m3/mole (3.84E+002 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: 4.254E-005 atm-m3/mole (4.310E+000 Pa-m3/mole)

VP: 5.03E-006 mm Hg (source: MPBPVP)

WS: 0.044 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.50 (KowWin est)

Log Kaw used: -0.654 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.154

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8957

Biowin2 (Non-Linear Model) : 0.9928

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0135 (weeks )

Biowin4 (Primary Survey Model) : 3.9382 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9102

Biowin6 (MITI Non-Linear Model): 0.9407

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7479

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): 0.00267 Pa (2E-005 mm Hg)

Log Koa (Koawin est ): 7.154

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

Mackay model : 0.00113

Octanol/air (Koa) model: 3.5E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.039

Mackay model : 0.0826

Octanol/air (Koa) model: 0.00028

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.4104 E-12 cm3/molecule-sec

Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.727 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0608 (Junge-Pankow, Mackay avg)

0.00028 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.661E+004 L/kg (MCI method)

Log Koc: 4.425 (MCI method)

Koc : 2.85E+004 L/kg (Kow method)

Log Koc: 4.455 (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 = 2.579 (BCF = 379.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2267 days (HL = 0.5934 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.180 (BCF = 151.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.204 (BAF = 159.8)

log Kow used: 6.50 (estimated)

Volatilization from Water:

Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.975 hours

Half-Life from Model Lake : 162.5 hours (6.769 days)

Removal In Wastewater Treatment:

Total removal: 93.58 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 91.92 percent

Total to Air: 0.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.42 11.5 1000

Water 14.4 360 1000

Soil 74.7 720 1000

Sediment 9.51 3.24e+003 0

Persistence Time: 462 hr

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