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CAS Num: 029171-20-8
SMILES : OC(C#C)(CCC=C(C)C)C
CHEM : 6-Octen-1-yn-3-ol, 3,7-dimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0348 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.64 (Mean VP of Antoine & Grain methods)
VP (exp database): 2.31E+01 mm Hg (3.08E+003 Pa) at 96 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1084
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1326.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.43E-006 atm-m3/mole (4.49E-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: 6.431E-006 atm-m3/mole (6.516E-001 Pa-m3/mole)
VP: 0.0348 mm Hg (source: MPBPVP)
WS: 1.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -3.742 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4911
Biowin2 (Non-Linear Model) : 0.2939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6506 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4747 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4331
Biowin6 (MITI Non-Linear Model): 0.3718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2416
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.21 Pa (0.0316 mm Hg)
Log Koa (Koawin est ): 6.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.12E-007
Octanol/air (Koa) model: 7.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.57E-005
Mackay model : 5.7E-005
Octanol/air (Koa) model: 6.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.3431 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.279 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.002998 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.375 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.13E-005 (Junge-Pankow, Mackay avg)
6.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 75.25 L/kg (MCI method)
Log Koc: 1.876 (MCI method)
Koc : 108.3 L/kg (Kow method)
Log Koc: 2.035 (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 = 1.479 (BCF = 30.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4994 days (HL = 0.3167 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.603 (BAF = 40.09)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 4.43E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 164.3 hours (6.847 days)
Half-Life from Model Lake : 1896 hours (79.01 days)
Removal In Wastewater Treatment:
Total removal: 4.28 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.93 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0313 0.512 1000
Water 26.5 900 1000
Soil 73.4 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 849 hr