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CAS Number: 5331-77-1
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)O([Na])
CHEM :
MOL FOR: C22 H43 O2 Na1
MOL WT : 362.58
------------------------------ 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) = 6.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 624.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 270.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.48E-012 (Modified Grain method)
Subcooled liquid VP: 1.69E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.25E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03223
log Kow used: 6.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1024e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 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: 4.974E-013 atm-m3/mole (5.039E-008 Pa-m3/mole)
VP: 3.36E-014 mm Hg (source: MPBPVP)
WS: 0.0322 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (KowWin est)
Log Kaw used: -2.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7665
Biowin2 (Non-Linear Model) : 0.6590
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1094 (weeks )
Biowin4 (Primary Survey Model) : 4.0110 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8688
Biowin6 (MITI Non-Linear Model): 0.9196
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1454
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): 2.25E-009 Pa (1.69E-011 mm Hg)
Log Koa (Koawin est ): 8.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E+003
Octanol/air (Koa) model: 4.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00379
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.1071 E-12 cm3/molecule-sec
Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.735 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00379 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.29E+005 L/kg (MCI method)
Log Koc: 5.111 (MCI method)
Koc : 3387 L/kg (Kow method)
Log Koc: 3.530 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3415 days (HL = 21.95 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.779 (BCF = 6.013)
Log BAF Arnot-Gobas method (upper trophic) = 3.412 (BAF = 2579)
log Kow used: 9.91 (estimated)
Volatilization from Water:
Henry LC: 0.000159 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.955 hours
Half-Life from Model Lake : 257.4 hours (10.72 days)
Removal In Wastewater Treatment:
Total removal: 92.56 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.66 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.458 9.47 1000
Water 10.2 360 1000
Soil 58.3 720 1000
Sediment 31 3.24e+003 0
Persistence Time: 762 hr