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CAS Number: 40596-46-1
SMILES : O=C(O)C(CCCCCCCCCC)CCCCCCCC
CHEM : Dodecanoic acid, 2-octyl-
MOL FOR: C20 H40 O2
MOL WT : 312.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 8.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.05E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.06E-005 (Modified Grain method)
Subcooled liquid VP: 9.16E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00122 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.000708
log Kow used: 8.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0014506 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 : 8.98E-005 atm-m3/mole (9.10E+000 Pa-m3/mole)
Group Method: 2.28E-004 atm-m3/mole (2.31E+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: 3.514E-004 atm-m3/mole (3.561E+001 Pa-m3/mole)
VP: 6.05E-007 mm Hg (source: MPBPVP)
WS: 0.000708 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.85 (KowWin est)
Log Kaw used: -2.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8883
Biowin2 (Non-Linear Model) : 0.9479
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4698 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3205 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7043
Biowin6 (MITI Non-Linear Model): 0.8098
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4782
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): 0.00122 Pa (9.16E-006 mm Hg)
Log Koa (Koawin est ): 11.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00246
Octanol/air (Koa) model: 0.0473
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0815
Mackay model : 0.164
Octanol/air (Koa) model: 0.791
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.1361 E-12 cm3/molecule-sec
Half-Life = 0.426 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.106 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.123 (Junge-Pankow, Mackay avg)
0.791 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.653E+004 L/kg (MCI method)
Log Koc: 4.563 (MCI method)
Koc : 1.124E+005 L/kg (Kow method)
Log Koc: 5.051 (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 v3.00):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5169 days (HL = 32.88 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.925 (BCF = 84.11)
Log BAF Arnot-Gobas method (upper trophic) = 4.825 (BAF = 6.678e+004)
log Kow used: 8.85 (estimated)
Volatilization from Water:
Henry LC: 0.000228 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.344 hours
Half-Life from Model Lake : 217.4 hours (9.06 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 1.44 10.2 1000
Water 26.6 208 1000
Soil 71.5 416 1000
Sediment 0.493 1.87e+003 0
Persistence Time: 289 hr