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CAS Num: 000112-38-9

SMILES : O=C(O)CCCCCCCCC=C

CHEM : 10-Undecenoic acid

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 4.37

Log Kow (Exper. database match) = 3.86

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

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

Boiling Pt (deg C): 293.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)

MP (exp database): 24.5 deg C

BP (exp database): 275 deg C

VP (exp database): 9.37E-04 mm Hg (1.25E-001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 65.84

log Kow used: 3.86 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 73.7 mg/L (30 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.962 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 : 5.23E-006 atm-m3/mole (5.30E-001 Pa-m3/mole)

Group Method: 2.08E-006 atm-m3/mole (2.11E-001 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: 2.582E-005 atm-m3/mole (2.616E+000 Pa-m3/mole)

VP: 0.00701 mm Hg (source: MPBPVP)

WS: 65.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.86 (exp database)

Log Kaw used: -3.670 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.530

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7325

Biowin2 (Non-Linear Model) : 0.7379

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1565 (weeks )

Biowin4 (Primary Survey Model) : 3.9674 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7590

Biowin6 (MITI Non-Linear Model): 0.8655

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0102

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): 0.125 Pa (0.000937 mm Hg)

Log Koa (Koawin est ): 7.530

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

Mackay model : 2.4E-005

Octanol/air (Koa) model: 8.32E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000867

Mackay model : 0.00192

Octanol/air (Koa) model: 0.000665

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.3087 E-12 cm3/molecule-sec

Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.440 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.00139 (Junge-Pankow, Mackay avg)

0.000665 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 175.2 L/kg (MCI method)

Log Koc: 2.244 (MCI method)

Koc : 195.3 L/kg (Kow method)

Log Koc: 2.291 (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) = 0.0471 days (HL = 1.114 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.463 (BCF = 290.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.463 (BAF = 290.7)

log Kow used: 3.86 (expkow database)

Volatilization from Water:

Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 383.5 hours (15.98 days)

Half-Life from Model Lake : 4297 hours (179.1 days)

Removal In Wastewater Treatment:

Total removal: 24.18 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.82 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.53 5.29 1000

Water 26.6 360 1000

Soil 72.6 720 1000

Sediment 0.23 3.24e+003 0

Persistence Time: 449 hr

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