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CAS Number: 40326-01-0
SMILES : CC(CCCC(=C)C)CO
CHEM : 2,6-dimethylhept-6-en-1-ol
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0668 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 549
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 693.22 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-005 atm-m3/mole (3.67E+000 Pa-m3/mole)
Group Method: 2.18E-005 atm-m3/mole (2.21E+000 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: 2.277E-005 atm-m3/mole (2.307E+000 Pa-m3/mole)
VP: 0.0668 mm Hg (source: MPBPVP)
WS: 549 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -2.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8386
Biowin2 (Non-Linear Model) : 0.8915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0448 (weeks )
Biowin4 (Primary Survey Model) : 3.7720 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6103
Biowin6 (MITI Non-Linear Model): 0.7572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6008
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): 8 Pa (0.06 mm Hg)
Log Koa (Koawin est ): 5.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.75E-007
Octanol/air (Koa) model: 2.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 3E-005
Octanol/air (Koa) model: 1.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.7741 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.045 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.18E-005 (Junge-Pankow, Mackay avg)
1.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.66 L/kg (MCI method)
Log Koc: 1.713 (MCI method)
Koc : 178 L/kg (Kow method)
Log Koc: 2.250 (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 = 1.741 (BCF = 55.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4040 days (HL = 0.3944 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.887 (BCF = 77.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.887 (BAF = 77.15)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.51 hours
Half-Life from Model Lake : 323.7 hours (13.49 days)
Removal In Wastewater Treatment:
Total removal: 8.82 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.86 percent
Total to Air: 1.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.501 3.47 1000
Water 30.2 360 1000
Soil 69.2 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 385 hr