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CAS Number: 98283-67-1

SMILES : O1C(OCCCCCCCCCCC)C(O)C(O)C(O)C1CO

CHEM :

MOL FOR: C17 H34 O6

MOL WT : 334.46

------------------------------ 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) = 2.41

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

Boiling Pt (deg C): 480.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 191.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.98E-010 (Modified Grain method)

Subcooled liquid VP: 8.32E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.11E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 67.58

log Kow used: 2.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2914e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.65E-013 atm-m3/mole (2.69E-008 Pa-m3/mole)

Group Method: 6.74E-023 atm-m3/mole (6.83E-018 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: 9.638E-015 atm-m3/mole (9.765E-010 Pa-m3/mole)

VP: 1.48E-012 mm Hg (source: MPBPVP)

WS: 67.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.41 (KowWin est)

Log Kaw used: -10.965 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.375

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6369

Biowin2 (Non-Linear Model) : 0.0924

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3809 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1326 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9708

Biowin6 (MITI Non-Linear Model): 0.6833

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9385

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): 1.11E-008 Pa (8.32E-011 mm Hg)

Log Koa (Koawin est ): 13.375

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

Mackay model : 270

Octanol/air (Koa) model: 5.82

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.2719 E-12 cm3/molecule-sec

Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.523 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 103.2 L/kg (MCI method)

Log Koc: 2.014 (MCI method)

Koc : 17.95 L/kg (Kow method)

Log Koc: 1.254 (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 = 1.255 (BCF = 18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3393 days (HL = 0.04578 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.008 (BCF = 10.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.18)

log Kow used: 2.41 (estimated)

Volatilization from Water:

Henry LC: 2.65E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.041E+009 hours (1.684E+008 days)

Half-Life from Model Lake : 4.408E+010 hours (1.837E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.86 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.76 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 0.0866 3.05 1000

Water 21.9 208 1000

Soil 77.9 416 1000

Sediment 0.113 1.87e+003 0

Persistence Time: 408 hr

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