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CAS Number: 2294-72-6

SMILES : C(#CCCCCC)CCCC

CHEM : 5-UNDECYNE

MOL FOR: C11 H20

MOL WT : 152.28

------------------------------ 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) = 5.03

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

Boiling Pt (deg C): 200.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.556 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 74.1 (Mean VP of Antoine & Grain methods)

MP (exp database): -74.7 deg C

BP (exp database): 198.5 deg C

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

Water Solubility at 25 deg C (mg/L): 1.094

log Kow used: 5.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.9129 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 7.81E-002 atm-m3/mole (7.92E+003 Pa-m3/mole)

Group Method: 1.09E-001 atm-m3/mole (1.11E+004 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: 1.018E-001 atm-m3/mole (1.032E+004 Pa-m3/mole)

VP: 0.556 mm Hg (source: MPBPVP)

WS: 1.09 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.03 (KowWin est)

Log Kaw used: 0.504 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.526

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8919

Biowin2 (Non-Linear Model) : 0.9894

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4593 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1662 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6058

Biowin6 (MITI Non-Linear Model): 0.7640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2234

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7608

BioHC Half-Life (days) : 5.7651

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 68 Pa (0.51 mm Hg)

Log Koa (Koawin est ): 4.526

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

Mackay model : 4.41E-008

Octanol/air (Koa) model: 8.24E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.59E-006

Mackay model : 3.53E-006

Octanol/air (Koa) model: 6.59E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.1690 E-12 cm3/molecule-sec

Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.549 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

2.56E-006 (Junge-Pankow, Mackay avg)

6.59E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2644 L/kg (MCI method)

Log Koc: 3.422 (MCI method)

Koc : 2.318E+004 L/kg (Kow method)

Log Koc: 4.365 (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 = 1.610 (BCF = 40.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3455 days (HL = 2.216 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.921 (BCF = 833.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.932 (BAF = 856)

log Kow used: 5.03 (estimated)

Volatilization from Water:

Henry LC: 0.109 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.266 hours

Half-Life from Model Lake : 117.3 hours (4.887 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.46 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 50.61 percent

Total to Air: 47.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.89 7.09 1000

Water 50.2 208 1000

Soil 40.1 416 1000

Sediment 2.76 1.87e+003 0

Persistence Time: 97.3 hr

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