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CAS Number: 78631-45-5
SMILES : CC(C)C(CCC=C)O
CHEM : 2-methylhept-6-en-3-ol
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 167.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.497 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 66.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2122
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2194.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-005 atm-m3/mole (2.34E+000 Pa-m3/mole)
Group Method: 2.45E-005 atm-m3/mole (2.48E+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: 3.951E-005 atm-m3/mole (4.004E+000 Pa-m3/mole)
VP: 0.497 mm Hg (source: MPBPVP)
WS: 2.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -3.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8452
Biowin2 (Non-Linear Model) : 0.9094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0758 (weeks )
Biowin4 (Primary Survey Model) : 3.7922 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5087
Biowin6 (MITI Non-Linear Model): 0.6484
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3094
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): 58.9 Pa (0.442 mm Hg)
Log Koa (Koawin est ): 5.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.09E-008
Octanol/air (Koa) model: 8.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.84E-006
Mackay model : 4.07E-006
Octanol/air (Koa) model: 6.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.9952 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.056 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):
2.96E-006 (Junge-Pankow, Mackay avg)
6.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.93 L/kg (MCI method)
Log Koc: 1.461 (MCI method)
Koc : 80.82 L/kg (Kow method)
Log Koc: 1.908 (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 = 1.331 (BCF = 21.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6996 days (HL = 0.1997 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.379 (BCF = 23.96)
Log BAF Arnot-Gobas method (upper trophic) = 1.379 (BAF = 23.96)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 2.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.86 hours (1.244 days)
Half-Life from Model Lake : 420.6 hours (17.53 days)
Removal In Wastewater Treatment:
Total removal: 4.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.685 4.83 1000
Water 33.7 360 1000
Soil 65.5 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 375 hr