This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 68308-51-0
SMILES : OC(=O)CCCCCCCC=CCC=CCCCCC
CHEM : Fatty acids, cottonseed-oil
MOL FOR: C18 H32 O2
MOL WT : 280.45
------------------------------ 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) = 7.51
Log Kow (Exper. database match) = 7.05
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.74E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00765 (Modified Grain method)
MP (exp database): -8.5 deg C
BP (exp database): 365.2 deg C
VP (exp database): 8.68E-07 mm Hg (1.16E-004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03771
log Kow used: 7.05 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045077 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 : 3.94E-005 atm-m3/mole (4.00E+000 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-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: 5.617E-004 atm-m3/mole (5.691E+001 Pa-m3/mole)
VP: 5.74E-005 mm Hg (source: MPBPVP)
WS: 0.0377 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.05 (exp database)
Log Kaw used: -2.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.843
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7951
Biowin2 (Non-Linear Model) : 0.8195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2423 (weeks )
Biowin4 (Primary Survey Model) : 4.0977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6771
Biowin6 (MITI Non-Linear Model): 0.7008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6433
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): 0.000116 Pa (8.68E-007 mm Hg)
Log Koa (Koawin est ): 9.843
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0259
Octanol/air (Koa) model: 0.00171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.484
Mackay model : 0.675
Octanol/air (Koa) model: 0.12
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.6207 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 143.8207 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.998 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.579 (Junge-Pankow, Mackay avg)
0.12 (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 : 1.136E+004 L/kg (Kow method)
Log Koc: 4.055 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2557 days (HL = 18.02 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.275 (BCF = 1882)
Log BAF Arnot-Gobas method (upper trophic) = 5.202 (BAF = 1.594e+005)
log Kow used: 7.05 (expkow database)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 193.6 hours (8.066 days)
Half-Life from Model Lake : 2252 hours (93.84 days)
Removal In Wastewater Treatment:
Total removal: 93.87 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.09 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 0.069 0.691 1000
Water 23 360 1000
Soil 71.8 720 1000
Sediment 5.15 3.24e+003 0
Persistence Time: 482 hr