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CAS Number: 67701-01-3
SMILES : CCCCCCCCCCCC(=O)O
CHEM : Fatty acids, C12-18
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ 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) = 5.00
Log Kow (Exper. database match) = 4.60
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00141 (Modified Grain method)
VP (Pa, 25 deg C) : 0.188 (Modified Grain method)
MP (exp database): 43.2 deg C
BP (exp database): 298.9 deg C
VP (exp database): 1.60E-05 mm Hg (2.13E-003 Pa) at 25 deg C
Subcooled liquid VP: 2.42E-005 mm Hg (25 deg C, exp database VP )
: 0.00323 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.76
log Kow used: 4.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.81 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.972 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.31E-006 atm-m3/mole (9.44E-001 Pa-m3/mole)
Group Method: 9.30E-006 atm-m3/mole (9.42E-001 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: 2.913E-005 atm-m3/mole (2.951E+000 Pa-m3/mole)
VP: 0.00141 mm Hg (source: MPBPVP)
WS: 12.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (exp database)
Log Kaw used: -3.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.020
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): 0.00323 Pa (2.42E-005 mm Hg)
Log Koa (Koawin est ): 8.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00093
Octanol/air (Koa) model: 2.57E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0325
Mackay model : 0.0692
Octanol/air (Koa) model: 0.00205
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0021 E-12 cm3/molecule-sec
Half-Life = 0.764 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.167 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0509 (Junge-Pankow, Mackay avg)
0.00205 (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 : 501.3 L/kg (Kow method)
Log Koc: 2.700 (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) = 0.2644 days (HL = 1.838 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.809 (BCF = 644.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.812 (BAF = 649.3)
log Kow used: 4.60 (expkow database)
Volatilization from Water:
Henry LC: 9.3E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 90.55 hours (3.773 days)
Half-Life from Model Lake : 1106 hours (46.1 days)
Removal In Wastewater Treatment:
Total removal: 61.28 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.54 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.5 18.3 1000
Water 27.5 208 1000
Soil 69.7 416 1000
Sediment 0.291 1.87e+003 0
Persistence Time: 282 hr