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CAS Num: 000057-11-4
SMILES : O=C(O)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid
MOL FOR: C18 H36 O2
MOL WT : 284.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.94
Log Kow (Exper. database match) = 8.23
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 382.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00111 (Modified Grain method)
MP (exp database): 68.8 deg C
BP (exp database): 383 deg C
VP (exp database): 7.22E-07 mm Hg (9.63E-005 Pa) at 25 deg C
Subcooled liquid VP: 1.96E-006 mm Hg (25 deg C, exp database VP )
: 0.000261 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.003512
log Kow used: 8.23 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.597 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0093429 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 : 5.10E-005 atm-m3/mole (5.16E+000 Pa-m3/mole)
Group Method: 7.39E-005 atm-m3/mole (7.48E+000 Pa-m3/mole)
Exper Database: 4.76E-07 atm-m3/mole (4.82E-002 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: 8.857E-004 atm-m3/mole (8.975E+001 Pa-m3/mole)
VP: 8.31E-006 mm Hg (source: MPBPVP)
WS: 0.00351 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.23 (exp database)
Log Kaw used: -4.711 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7932
Biowin2 (Non-Linear Model) : 0.8109
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2334 (weeks )
Biowin4 (Primary Survey Model) : 4.0919 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8380
Biowin6 (MITI Non-Linear Model): 0.9120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0414
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): 0.000261 Pa (1.96E-006 mm Hg)
Log Koa (Koawin est ): 12.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0115
Octanol/air (Koa) model: 2.14
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.293
Mackay model : 0.479
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4804 E-12 cm3/molecule-sec
Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.710 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.386 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.17E+004 L/kg (MCI method)
Log Koc: 4.068 (MCI method)
Koc : 5.105E+004 L/kg (Kow method)
Log Koc: 4.708 (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) = 1.3094 days (HL = 20.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.331 (BCF = 214.3)
Log BAF Arnot-Gobas method (upper trophic) = 4.897 (BAF = 7.893e+004)
log Kow used: 8.23 (expkow database)
Volatilization from Water:
Henry LC: 4.76E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2076 hours (86.51 days)
Half-Life from Model Lake : 2.279E+004 hours (949.7 days)
Removal In Wastewater Treatment:
Total removal: 94.02 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 0.878 11.4 1000
Water 23.4 360 1000
Soil 74.9 720 1000
Sediment 0.867 3.24e+003 0
Persistence Time: 493 hr