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CAS Num: 026330-65-4
SMILES : OCCC(CCC(=CC)CC)C
CHEM : 6-Octen-1-ol, 6-ethyl-3-methyl-
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00412 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.549 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 69.47
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 149.63 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.53E-005 atm-m3/mole (7.63E+000 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+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: 1.329E-005 atm-m3/mole (1.347E+000 Pa-m3/mole)
VP: 0.00412 mm Hg (source: MPBPVP)
WS: 69.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -2.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8252
Biowin2 (Non-Linear Model) : 0.8466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9828 (weeks )
Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5705
Biowin6 (MITI Non-Linear Model): 0.6787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6207
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): 0.529 Pa (0.00397 mm Hg)
Log Koa (Koawin est ): 6.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.67E-006
Octanol/air (Koa) model: 8.95E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000205
Mackay model : 0.000453
Octanol/air (Koa) model: 7.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.3754 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.292 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000329 (Junge-Pankow, Mackay avg)
7.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188 L/kg (MCI method)
Log Koc: 2.274 (MCI method)
Koc : 567.3 L/kg (Kow method)
Log Koc: 2.754 (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 = 2.337 (BCF = 217.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0278 days (HL = 0.9379 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.471 (BCF = 295.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.471 (BAF = 295.8)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 7.53E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.48 hours
Half-Life from Model Lake : 234.6 hours (9.777 days)
Removal In Wastewater Treatment:
Total removal: 34.49 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 31.61 percent
Total to Air: 2.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0748 0.513 1000
Water 24.4 360 1000
Soil 75.3 720 1000
Sediment 0.222 3.24e+003 0
Persistence Time: 407 hr