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CAS Num: 000124-04-9

SMILES : O=C(O)CCCCC(=O)O

CHEM : Hexanedioic acid

MOL FOR: C6 H10 O4

MOL WT : 146.14

------------------------------ 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) = 0.23

Log Kow (Exper. database match) = 0.08

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 310.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 101.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00171 (Modified Grain method)

MP (exp database): 153.2 deg C

BP (exp database): 337.5 deg C

VP (exp database): 3.18E-07 mm Hg (4.24E-005 Pa) at 25 deg C

Subcooled liquid VP: 5.89E-006 mm Hg (25 deg C, exp database VP )

: 0.000786 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.673e+005

log Kow used: 0.08 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.08e+004 mg/L (34 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42286 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 9.53E-012 atm-m3/mole (9.66E-007 Pa-m3/mole)

Group Method: 8.10E-013 atm-m3/mole (8.21E-008 Pa-m3/mole)

Exper Database: 4.71E-12 atm-m3/mole (4.77E-007 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: 1.471E-011 atm-m3/mole (1.491E-006 Pa-m3/mole)

VP: 1.28E-005 mm Hg (source: MPBPVP)

WS: 1.67E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.08 (exp database)

Log Kaw used: -9.715 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.795

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8234

Biowin2 (Non-Linear Model) : 0.9020

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6054 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4080 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8374

Biowin6 (MITI Non-Linear Model): 0.9084

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3136

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): 0.000785 Pa (5.89E-006 mm Hg)

Log Koa (Koawin est ): 9.795

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

Mackay model : 0.00382

Octanol/air (Koa) model: 0.00153

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.121

Mackay model : 0.234

Octanol/air (Koa) model: 0.109

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.5893 E-12 cm3/molecule-sec

Half-Life = 1.914 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.964 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.178 (Junge-Pankow, Mackay avg)

0.109 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.34 L/kg (MCI method)

Log Koc: 1.386 (MCI method)

Koc : 1.585 L/kg (Kow method)

Log Koc: 0.200 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0299 days (HL = 0.09335 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.003 (BCF = 0.9942)

Log BAF Arnot-Gobas method (upper trophic) = -0.003 (BAF = 0.9942)

log Kow used: 0.08 (expkow database)

Volatilization from Water:

Henry LC: 4.71E-012 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.503E+008 hours (6.261E+006 days)

Half-Life from Model Lake : 1.639E+009 hours (6.831E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.000151 45.9 1000

Water 24.6 208 1000

Soil 75.4 416 1000

Sediment 0.0644 1.87e+003 0

Persistence Time: 431 hr

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