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CAS Number: 93658-33-4
SMILES : CCCCCCCCCCC(CCCCCC)O
CHEM :
MOL FOR: C17 H36 O1
MOL WT : 256.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00107 (Modified Grain method)
MP (exp database): 61 deg C
Subcooled liquid VP: 1.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00231 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05499
log Kow used: 7.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.037168 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.97E-004 atm-m3/mole (4.02E+001 Pa-m3/mole)
Group Method: 1.44E-003 atm-m3/mole (1.46E+002 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: 4.910E-005 atm-m3/mole (4.975E+000 Pa-m3/mole)
VP: 8E-006 mm Hg (source: MPBPVP)
WS: 0.055 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.15 (KowWin est)
Log Kaw used: -1.790 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0010
Biowin2 (Non-Linear Model) : 0.9848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3890 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1453 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7522
Biowin6 (MITI Non-Linear Model): 0.8887
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3723
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): 0.00231 Pa (1.73E-005 mm Hg)
Log Koa (Koawin est ): 8.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0013
Octanol/air (Koa) model: 0.000214
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0449
Mackay model : 0.0942
Octanol/air (Koa) model: 0.0168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0014 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.278 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0696 (Junge-Pankow, Mackay avg)
0.0168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7474 L/kg (MCI method)
Log Koc: 3.874 (MCI method)
Koc : 2.941E+004 L/kg (Kow method)
Log Koc: 4.469 (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 = 3.453 (BCF = 2839 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6476 days (HL = 4.442 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.652 (BCF = 449.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.679 (BAF = 4780)
log Kow used: 7.15 (estimated)
Volatilization from Water:
Henry LC: 0.000397 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.996 hours
Half-Life from Model Lake : 177.9 hours (7.412 days)
Removal In Wastewater Treatment:
Total removal: 93.90 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 8.56 1000
Water 23.1 208 1000
Soil 73.4 416 1000
Sediment 1.94 1.87e+003 0
Persistence Time: 275 hr