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CAS Number: 85136-06-7
SMILES : CCC=CC(CC)(CC=C(C)C)CO
CHEM : (E)-2-ethyl-2-(3-methylbut-2-enyl)hex-3-en-1-ol
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ 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) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000524 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0699 (Modified Grain method)
Subcooled liquid VP: 0.000531 mm Hg (25 deg C, Mod-Grain method)
: 0.0707 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.33
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.265 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-004 atm-m3/mole (1.18E+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: 1.098E-005 atm-m3/mole (1.112E+000 Pa-m3/mole)
VP: 0.000524 mm Hg (source: MPBPVP)
WS: 12.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -2.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.100
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7373
Biowin2 (Non-Linear Model) : 0.8114
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0115 (weeks )
Biowin4 (Primary Survey Model) : 3.8096 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5747
Biowin6 (MITI Non-Linear Model): 0.5355
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1180
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): 0.0708 Pa (0.000531 mm Hg)
Log Koa (Koawin est ): 7.100
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24E-005
Octanol/air (Koa) model: 3.09E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00153
Mackay model : 0.00338
Octanol/air (Koa) model: 0.000247
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.2991 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 158.8991 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.848 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00245 (Junge-Pankow, Mackay avg)
0.000247 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 526.8 L/kg (MCI method)
Log Koc: 2.722 (MCI method)
Koc : 1438 L/kg (Kow method)
Log Koc: 3.158 (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 = 2.818 (BCF = 658 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4752 days (HL = 2.987 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.008 (BCF = 1018)
Log BAF Arnot-Gobas method (upper trophic) = 3.019 (BAF = 1045)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 0.000117 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.442 hours
Half-Life from Model Lake : 209.6 hours (8.733 days)
Removal In Wastewater Treatment:
Total removal: 70.31 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.18 percent
Total to Air: 1.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0661 0.46 1000
Water 21.7 360 1000
Soil 77.8 720 1000
Sediment 0.444 3.24e+003 0
Persistence Time: 419 hr