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: 1553-41-9
SMILES : CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
CHEM :
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 7.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 423.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-005 (Modified Grain method)
Subcooled liquid VP: 2.26E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000302 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.005814
log Kow used: 7.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.044384 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 : 4.73E-005 atm-m3/mole (4.79E+000 Pa-m3/mole)
Group Method: 1.86E-007 atm-m3/mole (1.88E-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: 8.693E-006 atm-m3/mole (8.808E-001 Pa-m3/mole)
VP: 1.27E-007 mm Hg (source: MPBPVP)
WS: 0.00581 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.85 (KowWin est)
Log Kaw used: -2.714 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7847
Biowin2 (Non-Linear Model) : 0.7686
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1937 (weeks )
Biowin4 (Primary Survey Model) : 4.0660 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4511
Biowin6 (MITI Non-Linear Model): 0.2090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0982
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000301 Pa (2.26E-006 mm Hg)
Log Koa (Koawin est ): 10.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00996
Octanol/air (Koa) model: 0.00899
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.264
Mackay model : 0.443
Octanol/air (Koa) model: 0.418
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.7808 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 328.7808 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.484 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.423 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 65.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 25.388 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 16.502 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.354 (Junge-Pankow, Mackay avg)
0.418 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.885E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 3.146E+004 L/kg (Kow method)
Log Koc: 4.498 (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) = 1.9419 days (HL = 87.49 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.171 (BCF = 1484)
Log BAF Arnot-Gobas method (upper trophic) = 6.306 (BAF = 2.022e+006)
log Kow used: 7.85 (estimated)
Volatilization from Water:
Henry LC: 1.86E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5476 hours (228.2 days)
Half-Life from Model Lake : 5.989E+004 hours (2495 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.0278 0.286 1000
Water 22.9 360 1000
Soil 71.3 720 1000
Sediment 5.75 3.24e+003 0
Persistence Time: 489 hr