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CAS Number: 90605-17-7



MOL FOR: C16 H28 O7

MOL WT : 332.40

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.66

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

Boiling Pt (deg C): 471.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.99E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.65E-009 (Modified Grain method)

Subcooled liquid VP: 1.37E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 340.2

log Kow used: 2.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 532.78 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.41E-014 atm-m3/mole (3.46E-009 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: 2.558E-014 atm-m3/mole (2.592E-009 Pa-m3/mole)

VP: 1.99E-011 mm Hg (source: MPBPVP)

WS: 340 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.66 (KowWin est)

Log Kaw used: -11.856 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.516

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7249

Biowin2 (Non-Linear Model) : 0.8734

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1219 (weeks )

Biowin4 (Primary Survey Model) : 4.2148 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8918

Biowin6 (MITI Non-Linear Model): 0.8640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9562

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): 1.83E-007 Pa (1.37E-009 mm Hg)

Log Koa (Koawin est ): 14.516

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

Mackay model : 16.4

Octanol/air (Koa) model: 80.5

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.9793 E-12 cm3/molecule-sec

Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.139 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 83.65 L/kg (MCI method)

Log Koc: 1.922 (MCI method)

Koc : 14.13 L/kg (Kow method)

Log Koc: 1.150 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.246E-003 L/mol-sec

Kb Half-Life at pH 8: 6.767 years

Kb Half-Life at pH 7: 67.669 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3538 days (HL = 0.04428 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.103 (BCF = 12.68)

Log BAF Arnot-Gobas method (upper trophic) = 1.103 (BAF = 12.68)

log Kow used: 2.66 (estimated)

Volatilization from Water:

Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.13E+010 hours (1.304E+009 days)

Half-Life from Model Lake : 3.415E+011 hours (1.423E+010 days)

Removal In Wastewater Treatment:

Total removal: 3.64 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.54 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 0.000538 14.3 1000

Water 19.9 360 1000

Soil 80 720 1000

Sediment 0.104 3.24e+003 0

Persistence Time: 739 hr

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