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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