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CAS Number: 1852-04-6

SMILES : O=C(O)CCCCCCCCCC(=O)O

CHEM : Undecanedioic acid

MOL FOR: C11 H20 O4

MOL WT : 216.28

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 371.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 135.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.15E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00042 (Modified Grain method)

Subcooled liquid VP: 4.02E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00536 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 457

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 5100 mg/L (21 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 129.22 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.93E-011 atm-m3/mole (3.98E-006 Pa-m3/mole)

Group Method: 4.55E-012 atm-m3/mole (4.62E-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: 1.962E-009 atm-m3/mole (1.988E-004 Pa-m3/mole)

VP: 3.15E-006 mm Hg (source: MPBPVP)

WS: 457 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -8.794 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.474

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7900

Biowin2 (Non-Linear Model) : 0.7727

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3068 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8758

Biowin6 (MITI Non-Linear Model): 0.9181

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4435

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): 0.00536 Pa (4.02E-005 mm Hg)

Log Koa (Koawin est ): 11.474

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

Mackay model : 0.00056

Octanol/air (Koa) model: 0.0731

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0198

Mackay model : 0.0429

Octanol/air (Koa) model: 0.854

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.6546 E-12 cm3/molecule-sec

Half-Life = 0.845 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.143 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0313 (Junge-Pankow, Mackay avg)

0.854 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 489.4 L/kg (MCI method)

Log Koc: 2.690 (MCI method)

Koc : 43.46 L/kg (Kow method)

Log Koc: 1.638 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2887 days (HL = 0.5144 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 41.06)

Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 41.06)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 4.55E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.892E+008 hours (7.885E+006 days)

Half-Life from Model Lake : 2.064E+009 hours (8.602E+007 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.62 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 0.000137 20.3 1000

Water 18.6 208 1000

Soil 81.1 416 1000

Sediment 0.267 1.87e+003 0

Persistence Time: 463 hr

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