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CAS Number: 13257-34-6
SMILES : CCCCCCCCCCCCCCCCCCCC(=O)O([Na])
CHEM :
MOL FOR: C20 H39 O2 Na1
MOL WT : 334.52
------------------------------ 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) = 5.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 601.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.47E-011 (Modified Grain method)
Subcooled liquid VP: 6.86E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.14E-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): 0.3284
log Kow used: 5.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00023003 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 : 9.02E-005 atm-m3/mole (9.14E+000 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: 2.480E-013 atm-m3/mole (2.512E-008 Pa-m3/mole)
VP: 1.85E-013 mm Hg (source: MPBPVP)
WS: 0.328 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (KowWin est)
Log Kaw used: -2.433 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7799
Biowin2 (Non-Linear Model) : 0.7422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1714 (weeks )
Biowin4 (Primary Survey Model) : 4.0515 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8534
Biowin6 (MITI Non-Linear Model): 0.9159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0934
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): 9.15E-009 Pa (6.86E-011 mm Hg)
Log Koa (Koawin est ): 7.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 328
Octanol/air (Koa) model: 8.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000701
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.2810 E-12 cm3/molecule-sec
Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.286 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000701 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.885E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 972.2 L/kg (Kow method)
Log Koc: 2.988 (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) = 1.1749 days (HL = 14.96 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.192 (BCF = 15.57)
Log BAF Arnot-Gobas method (upper trophic) = 3.621 (BAF = 4183)
log Kow used: 9.29 (expkow database)
Volatilization from Water:
Henry LC: 9.02E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.74 hours
Half-Life from Model Lake : 303.2 hours (12.63 days)
Removal In Wastewater Treatment:
Total removal: 81.40 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 80.06 percent
Total to Air: 0.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.577 10.6 1000
Water 14.1 360 1000
Soil 70.1 720 1000
Sediment 15.3 3.24e+003 0
Persistence Time: 642 hr