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: 20701-68-2
SMILES : C(CCCC=CCCCCCCCC(=O)O)CCCC(=O)O
CHEM :
MOL FOR: C18 H32 O4
MOL WT : 312.45
------------------------------ 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) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 456.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.59E-007 (Modified Grain method)
Subcooled liquid VP: 3.4E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.53E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.233
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.071912 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 : 2.51E-010 atm-m3/mole (2.54E-005 Pa-m3/mole)
Group Method: 1.34E-011 atm-m3/mole (1.36E-006 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: 1.136E-008 atm-m3/mole (1.151E-003 Pa-m3/mole)
VP: 6.44E-009 mm Hg (source: MPBPVP)
WS: 0.233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: -7.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7442
Biowin2 (Non-Linear Model) : 0.4646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2379 (weeks )
Biowin4 (Primary Survey Model) : 4.1681 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8491
Biowin6 (MITI Non-Linear Model): 0.8635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4264
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): 4.53E-005 Pa (3.4E-007 mm Hg)
Log Koa (Koawin est ): 13.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0662
Octanol/air (Koa) model: 19.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.705
Mackay model : 0.841
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.5914 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.1914 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.773 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.267E+004 L/kg (MCI method)
Log Koc: 4.514 (MCI method)
Koc : 2659 L/kg (Kow method)
Log Koc: 3.425 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7738 days (HL = 5.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.292 (BCF = 1959)
Log BAF Arnot-Gobas method (upper trophic) = 3.641 (BAF = 4370)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 1.34E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.723E+007 hours (3.218E+006 days)
Half-Life from Model Lake : 8.425E+008 hours (3.511E+007 days)
Removal In Wastewater Treatment:
Total removal: 91.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.96 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 0.000888 1.3 1000
Water 13.4 360 1000
Soil 74.7 720 1000
Sediment 11.9 3.24e+003 0
Persistence Time: 875 hr