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CAS Number: 74568-05-1

SMILES : CCCCCCCC1CCC(=O)O1

CHEM : (5S)-5-heptyloxolan-2-one

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 3.06

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

Boiling Pt (deg C): 297.04 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 0.00409 (Modified Grain method)

VP (Pa, 25 deg C) : 0.545 (Modified Grain method)

BP (exp database): 286 deg C

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

Water Solubility at 25 deg C (mg/L): 128.3

log Kow used: 3.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.744 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)

Group Method: 3.38E-004 atm-m3/mole (3.42E+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: 7.730E-006 atm-m3/mole (7.832E-001 Pa-m3/mole)

VP: 0.00409 mm Hg (source: MPBPVP)

WS: 128 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.06 (KowWin est)

Log Kaw used: -1.516 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.576

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9424

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2305 (weeks )

Biowin4 (Primary Survey Model) : 4.0799 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8564

Biowin6 (MITI Non-Linear Model): 0.9303

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5660

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): 0.545 Pa (0.00409 mm Hg)

Log Koa (Koawin est ): 4.576

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

Mackay model : 5.5E-006

Octanol/air (Koa) model: 9.25E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000199

Mackay model : 0.00044

Octanol/air (Koa) model: 7.4E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5191 E-12 cm3/molecule-sec

Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.252 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000319 (Junge-Pankow, Mackay avg)

7.4E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 398.5 L/kg (MCI method)

Log Koc: 2.600 (MCI method)

Koc : 356.5 L/kg (Kow method)

Log Koc: 2.552 (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 = 1.685 (BCF = 48.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2008 days (HL = 0.06299 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.332 (BCF = 21.49)

Log BAF Arnot-Gobas method (upper trophic) = 1.332 (BAF = 21.49)

log Kow used: 3.06 (estimated)

Volatilization from Water:

Henry LC: 0.000338 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.737 hours

Half-Life from Model Lake : 154.6 hours (6.441 days)

Removal In Wastewater Treatment:

Total removal: 18.56 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 5.66 percent

Total to Air: 12.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.88 20.5 1000

Water 20.3 360 1000

Soil 76.4 720 1000

Sediment 0.332 3.24e+003 0

Persistence Time: 385 hr

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