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CAS Number: 23580-51-0
SMILES : OC(C#C)(CCCCC)C
CHEM : 1-Octyn-3-ol, 3-methyl-
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2347
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1157.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-006 atm-m3/mole (3.26E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.434E-006 atm-m3/mole (9.559E-001 Pa-m3/mole)
VP: 0.12 mm Hg (source: MPBPVP)
WS: 2.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -3.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.291
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6053
Biowin2 (Non-Linear Model) : 0.7573
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9755 (weeks )
Biowin4 (Primary Survey Model) : 3.7611 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5611
Biowin6 (MITI Non-Linear Model): 0.6532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1289
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): 14.3 Pa (0.107 mm Hg)
Log Koa (Koawin est ): 6.291
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-007
Octanol/air (Koa) model: 4.8E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.6E-006
Mackay model : 1.68E-005
Octanol/air (Koa) model: 3.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.1645 E-12 cm3/molecule-sec
Half-Life = 0.662 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.940 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):
1.22E-005 (Junge-Pankow, Mackay avg)
3.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.09 L/kg (MCI method)
Log Koc: 1.691 (MCI method)
Koc : 70.26 L/kg (Kow method)
Log Koc: 1.847 (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 = 1.260 (BCF = 18.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8321 days (HL = 0.1472 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.258 (BCF = 18.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.258 (BAF = 18.11)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 3.22E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 216.5 hours (9.022 days)
Half-Life from Model Lake : 2461 hours (102.6 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.49 15.9 1000
Water 30.6 360 1000
Soil 67.7 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 425 hr