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: 2825-76-5
SMILES : CCCCCCCCCCCCC=CC(=O)O
CHEM :
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00259 (Modified Grain method)
Subcooled liquid VP: 0.000126 mm Hg (25 deg C, Mod-Grain method)
: 0.0168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3014
log Kow used: 6.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13711 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-005 atm-m3/mole (1.04E+000 Pa-m3/mole)
Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 2.036E-005 atm-m3/mole (2.063E+000 Pa-m3/mole)
VP: 1.94E-005 mm Hg (source: MPBPVP)
WS: 0.301 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.26 (KowWin est)
Log Kaw used: -3.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8142
Biowin2 (Non-Linear Model) : 0.8891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3309 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1556 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7345
Biowin6 (MITI Non-Linear Model): 0.8207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7644
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): 0.0168 Pa (0.000126 mm Hg)
Log Koa (Koawin est ): 9.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000179
Octanol/air (Koa) model: 0.00107
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00641
Mackay model : 0.0141
Octanol/air (Koa) model: 0.079
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.4424 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 38.1024 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.621 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.369 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0102 (Junge-Pankow, Mackay avg)
0.079 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1932 L/kg (MCI method)
Log Koc: 3.286 (MCI method)
Koc : 4153 L/kg (Kow method)
Log Koc: 3.618 (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) = 0.8925 days (HL = 7.808 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.334 (BCF = 2158)
Log BAF Arnot-Gobas method (upper trophic) = 4.061 (BAF = 1.152e+004)
log Kow used: 6.26 (estimated)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 149.4 hours (6.226 days)
Half-Life from Model Lake : 1760 hours (73.34 days)
Removal In Wastewater Treatment:
Total removal: 93.00 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.22 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 0.988 6.3 1000
Water 27 208 1000
Soil 70.9 416 1000
Sediment 1.04 1.87e+003 0
Persistence Time: 282 hr