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: 110979-04-9
SMILES : CC(=CCCC(=CCCC(=CCc1c(c(cc(c1)C(=O)O)O)O)C)C)C
CHEM :
MOL FOR: C22 H30 O4
MOL WT : 358.48
------------------------------ 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) = 7.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.92E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.56E-010 (Modified Grain method)
Subcooled liquid VP: 2.27E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.02E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004055
log Kow used: 7.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.03176 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-014 atm-m3/mole (7.76E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.233E-010 atm-m3/mole (2.263E-005 Pa-m3/mole)
VP: 1.92E-012 mm Hg (source: MPBPVP)
WS: 0.00405 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.86 (KowWin est)
Log Kaw used: -11.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.364
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0400
Biowin2 (Non-Linear Model) : 0.9391
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5328 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3491 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3297
Biowin6 (MITI Non-Linear Model): 0.0828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5156
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): 3.03E-008 Pa (2.27E-010 mm Hg)
Log Koa (Koawin est ): 19.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 99.1
Octanol/air (Koa) model: 5.68E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 283.1265 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.200 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.388E+005 L/kg (MCI method)
Log Koc: 5.142 (MCI method)
Koc : 6.871E+004 L/kg (Kow method)
Log Koc: 4.837 (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) = 0.3343 days (HL = 2.159 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.747 (BCF = 55.87)
Log BAF Arnot-Gobas method (upper trophic) = 2.595 (BAF = 393.7)
log Kow used: 7.86 (estimated)
Volatilization from Water:
Henry LC: 7.66E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.447E+010 hours (6.03E+008 days)
Half-Life from Model Lake : 1.579E+011 hours (6.578E+009 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 0.00189 0.173 1000
Water 9.98 900 1000
Soil 72.9 1.8e+003 1000
Sediment 17.1 8.1e+003 0
Persistence Time: 1.81e+003 hr