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CAS Number: 20184-89-8

SMILES : C(CC)#CCCCCC

CHEM : 3-NONYNE

MOL FOR: C9 H16

MOL WT : 124.23

------------------------------ 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) = 4.05

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

Boiling Pt (deg C): 158.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.74 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 499 (Mean VP of Antoine & Grain methods)

BP (exp database): 157.1 deg C

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

Water Solubility at 25 deg C (mg/L): 9.855

log Kow used: 4.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.18 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.43E-002 atm-m3/mole (4.49E+003 Pa-m3/mole)

Group Method: 5.48E-002 atm-m3/mole (5.55E+003 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: 6.203E-002 atm-m3/mole (6.286E+003 Pa-m3/mole)

VP: 3.74 mm Hg (source: MPBPVP)

WS: 9.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.05 (KowWin est)

Log Kaw used: 0.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.792

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7968

Biowin2 (Non-Linear Model) : 0.9564

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2230 (weeks )

Biowin4 (Primary Survey Model) : 3.9376 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5905

Biowin6 (MITI Non-Linear Model): 0.7550

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4892

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6280

BioHC Half-Life (days) : 4.2462

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

Vapor pressure (liquid/subcooled): 457 Pa (3.43 mm Hg)

Log Koa (Koawin est ): 3.792

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

Mackay model : 6.56E-009

Octanol/air (Koa) model: 1.52E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.37E-007

Mackay model : 5.25E-007

Octanol/air (Koa) model: 1.22E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.3923 E-12 cm3/molecule-sec

Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.844 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):

3.81E-007 (Junge-Pankow, Mackay avg)

1.22E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 796 L/kg (MCI method)

Log Koc: 2.901 (MCI method)

Koc : 3270 L/kg (Kow method)

Log Koc: 3.515 (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 = 2.336 (BCF = 217 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0331 days (HL = 1.079 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.515 (BCF = 327.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.515 (BAF = 327.5)

log Kow used: 4.05 (estimated)

Volatilization from Water:

Henry LC: 0.0548 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.149 hours

Half-Life from Model Lake : 106 hours (4.416 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 96.18 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 19.33 percent

Total to Air: 76.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.03 7.68 1000

Water 62.5 360 1000

Soil 27.7 720 1000

Sediment 1.81 3.24e+003 0

Persistence Time: 98.6 hr

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