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CAS Number: 61789-31-9
SMILES : CCCCCCCCCCCC(=O)O([Na])
CHEM : Fatty acids, coco, sodium salts
MOL FOR: C12 H23 O2 Na1
MOL WT : 222.31
------------------------------ 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) = 1.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.04E-008 (Modified Grain method)
Subcooled liquid VP: 1.68E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.24E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3244
log Kow used: 1.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0231 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.35E-006 atm-m3/mole (9.47E-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: 1.380E-014 atm-m3/mole (1.398E-009 Pa-m3/mole)
VP: 1.53E-010 mm Hg (source: MPBPVP)
WS: 3.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.19 (KowWin est)
Log Kaw used: -3.418 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8333
Biowin2 (Non-Linear Model) : 0.9341
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4194 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2134 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7919
Biowin6 (MITI Non-Linear Model): 0.8995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8855
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): 2.24E-006 Pa (1.68E-008 mm Hg)
Log Koa (Koawin est ): 4.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34
Octanol/air (Koa) model: 9.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 7.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9766 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
7.96E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 319.3 L/kg (MCI method)
Log Koc: 2.504 (MCI method)
Koc : 6.516 L/kg (Kow method)
Log Koc: 0.814 (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) = -0.1723 days (HL = 0.6726 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.424 (BCF = 265.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.424 (BAF = 265.7)
log Kow used: 4.60 (expkow database)
Volatilization from Water:
Henry LC: 9.35E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 94.89 hours (3.954 days)
Half-Life from Model Lake : 1160 hours (48.34 days)
Removal In Wastewater Treatment:
Total removal: 2.42 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.31 19.8 1000
Water 22.8 208 1000
Soil 75.7 416 1000
Sediment 0.242 1.87e+003 0
Persistence Time: 353 hr