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CAS Number: 75935-83-0
SMILES : CCCCCCC(CC(C)C)CO
CHEM :
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00273 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.365 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.7
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.917 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+001 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: 3.579E-005 atm-m3/mole (3.627E+000 Pa-m3/mole)
VP: 0.00273 mm Hg (source: MPBPVP)
WS: 18.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -2.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9260
Biowin2 (Non-Linear Model) : 0.9652
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2457 (weeks )
Biowin4 (Primary Survey Model) : 3.9774 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5647
Biowin6 (MITI Non-Linear Model): 0.7341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2626
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): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 7.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 2.6E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.000208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8731 E-12 cm3/molecule-sec
Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.801 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000487 (Junge-Pankow, Mackay avg)
0.000208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 327.3 L/kg (MCI method)
Log Koc: 2.515 (MCI method)
Koc : 1173 L/kg (Kow method)
Log Koc: 3.069 (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 = 2.717 (BCF = 521.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0994 days (HL = 0.7954 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.493 (BCF = 310.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.493 (BAF = 311.3)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.692 hours
Half-Life from Model Lake : 220.2 hours (9.175 days)
Removal In Wastewater Treatment:
Total removal: 63.14 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.92 percent
Total to Air: 1.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.61 13.6 1000
Water 22.5 360 1000
Soil 75.5 720 1000
Sediment 0.314 3.24e+003 0
Persistence Time: 422 hr