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: 72903-27-6
SMILES : CCOC(=O)C1CCC(CC1)C(=O)OCC
CHEM : diethyl cyclohexane-1,4-dicarboxylate
MOL FOR: C12 H20 O4
MOL WT : 228.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.68 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 71.12
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 459.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-006 atm-m3/mole (1.36E-001 Pa-m3/mole)
Group Method: 1.28E-007 atm-m3/mole (1.30E-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: 5.322E-005 atm-m3/mole (5.392E+000 Pa-m3/mole)
VP: 0.0126 mm Hg (source: MPBPVP)
WS: 71.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -4.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9872
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9751 (weeks )
Biowin4 (Primary Survey Model) : 3.9763 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9239
Biowin6 (MITI Non-Linear Model): 0.9178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6715
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): 1.69 Pa (0.0127 mm Hg)
Log Koa (Koawin est ): 7.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-006
Octanol/air (Koa) model: 5.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-005
Mackay model : 0.000142
Octanol/air (Koa) model: 0.00044
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.7953 E-12 cm3/molecule-sec
Half-Life = 0.991 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000103 (Junge-Pankow, Mackay avg)
0.00044 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.8 L/kg (MCI method)
Log Koc: 2.012 (MCI method)
Koc : 318.5 L/kg (Kow method)
Log Koc: 2.503 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.289E-002 L/mol-sec
Kb Half-Life at pH 8: 350.471 days
Kb Half-Life at pH 7: 9.595 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.707 (BCF = 50.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7444 days (HL = 0.01801 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.884 (BCF = 7.657)
Log BAF Arnot-Gobas method (upper trophic) = 0.884 (BAF = 7.657)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 1.28E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6913 hours (288 days)
Half-Life from Model Lake : 7.554E+004 hours (3147 days)
Removal In Wastewater Treatment:
Total removal: 6.54 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 23.8 1000
Water 23.9 360 1000
Soil 74.9 720 1000
Sediment 0.143 3.24e+003 0
Persistence Time: 548 hr