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CAS Number: 563187-91-7



MOL FOR: C13 H24 O3

MOL WT : 228.33

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.18

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

Boiling Pt (deg C): 311.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00238 (Modified Grain method)

Subcooled liquid VP: 6.52E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00869 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 27.28

log Kow used: 4.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1053.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 6.11E-009 atm-m3/mole (6.19E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.971E-007 atm-m3/mole (1.997E-002 Pa-m3/mole)

VP: 1.79E-005 mm Hg (source: MPBPVP)

WS: 27.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.18 (KowWin est)

Log Kaw used: -6.602 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.782

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0811

Biowin2 (Non-Linear Model) : 0.0005

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6251 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4748 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3808

Biowin6 (MITI Non-Linear Model): 0.1266

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6202

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00869 Pa (6.52E-005 mm Hg)

Log Koa (Koawin est ): 10.782

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

Mackay model : 0.000345

Octanol/air (Koa) model: 0.0149

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0123

Mackay model : 0.0269

Octanol/air (Koa) model: 0.543

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.0468 E-12 cm3/molecule-sec

Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.982 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0196 (Junge-Pankow, Mackay avg)

0.543 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.59 L/kg (MCI method)

Log Koc: 1.486 (MCI method)

Koc : 441.1 L/kg (Kow method)

Log Koc: 2.645 (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 v3.01):

Log BCF from regression-based method = 2.422 (BCF = 264.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3932 days (HL = 2.473 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.794 (BCF = 621.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.796 (BAF = 624.8)

log Kow used: 4.18 (estimated)

Volatilization from Water:

Henry LC: 6.11E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.448E+005 hours (6033 days)

Half-Life from Model Lake : 1.58E+006 hours (6.582E+004 days)

Removal In Wastewater Treatment:

Total removal: 38.89 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 38.50 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0527 5.96 1000

Water 26.6 900 1000

Soil 73.2 1.8e+003 1000

Sediment 0.0895 8.1e+003 0

Persistence Time: 1.22e+003 hr

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