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CAS Number: 24404-71-5
SMILES : CC(CCO)C=CCCCCC
CHEM :
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00302 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.403 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 77.59
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 91.051 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-005 atm-m3/mole (6.47E+000 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: 8.722E-006 atm-m3/mole (8.837E-001 Pa-m3/mole)
VP: 0.00302 mm Hg (source: MPBPVP)
WS: 77.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -2.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9336
Biowin2 (Non-Linear Model) : 0.9721
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2811 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0006 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6257
Biowin6 (MITI Non-Linear Model): 0.7661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3350
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): 0.393 Pa (0.00295 mm Hg)
Log Koa (Koawin est ): 6.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63E-006
Octanol/air (Koa) model: 9.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000275
Mackay model : 0.00061
Octanol/air (Koa) model: 7.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.8184 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.4184 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000443 (Junge-Pankow, Mackay avg)
7.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 204 L/kg (MCI method)
Log Koc: 2.310 (MCI method)
Koc : 525.6 L/kg (Kow method)
Log Koc: 2.721 (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 = 2.300 (BCF = 199.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1330 days (HL = 0.7361 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.378 (BCF = 238.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.378 (BAF = 238.9)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 6.38E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.31 hours
Half-Life from Model Lake : 254.6 hours (10.61 days)
Removal In Wastewater Treatment:
Total removal: 31.53 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.92 percent
Total to Air: 2.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.278 1.34 1000
Water 27.2 208 1000
Soil 72.3 416 1000
Sediment 0.213 1.87e+003 0
Persistence Time: 260 hr