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CAS Number: 22513-82-2
SMILES : C(CCCCCCCCCCCCO)CCCCCCCCCCCO
CHEM :
MOL FOR: C24 H50 O2
MOL WT : 370.67
------------------------------ 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) = 9.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.7E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.27E-009 (Modified Grain method)
Subcooled liquid VP: 6.26E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.34E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.912e-005
log Kow used: 9.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00013559 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.66E-005 atm-m3/mole (6.75E+000 Pa-m3/mole)
Group Method: 1.12E-007 atm-m3/mole (1.13E-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: 2.847E-007 atm-m3/mole (2.885E-002 Pa-m3/mole)
VP: 1.7E-011 mm Hg (source: MPBPVP)
WS: 2.91E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.60 (KowWin est)
Log Kaw used: -2.565 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8885
Biowin2 (Non-Linear Model) : 0.4952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7000 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5719 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1177
Biowin6 (MITI Non-Linear Model): 0.9843
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7254
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.35E-008 Pa (6.26E-010 mm Hg)
Log Koa (Koawin est ): 12.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 35.9
Octanol/air (Koa) model: 0.359
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.4088 E-12 cm3/molecule-sec
Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.257 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.968E+004 L/kg (MCI method)
Log Koc: 4.696 (MCI method)
Koc : 2.584E+005 L/kg (Kow method)
Log Koc: 5.412 (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 = 2.251 (BCF = 178.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9217 days (HL = 8.35 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.693 (BCF = 4.937)
Log BAF Arnot-Gobas method (upper trophic) = 2.660 (BAF = 456.8)
log Kow used: 9.60 (estimated)
Volatilization from Water:
Henry LC: 6.66E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.89 hours
Half-Life from Model Lake : 367.5 hours (15.31 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.187 6.51 1000
Water 15.7 900 1000
Soil 83.9 1.8e+003 1000
Sediment 0.232 8.1e+003 0
Persistence Time: 1.22e+003 hr