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: 84-61-7
SMILES : O=C(OC(CCCC1)C1)c(c(ccc2)C(=O)OC(CCCC3)C3)c2
CHEM : 1,2-Benzenedicarboxylic acid, dicyclohexyl ester
MOL FOR: C20 H26 O4
MOL WT : 330.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.58E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00061 (Modified Grain method)
MP (exp database): 66 deg C
BP (exp database): 218 @ 4.5 mm Hg deg C
VP (exp database): 8.69E-07 mm Hg (1.16E-004 Pa) at 25 deg C
Subcooled liquid VP: 2.21E-006 mm Hg (25 deg C, exp database VP )
: 0.000295 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04098
log Kow used: 6.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4027 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.39E-007 atm-m3/mole (7.49E-002 Pa-m3/mole)
Group Method: 6.43E-008 atm-m3/mole (6.52E-003 Pa-m3/mole)
Exper Database: 1.00E-07 atm-m3/mole (1.01E-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: 4.859E-005 atm-m3/mole (4.924E+000 Pa-m3/mole)
VP: 4.58E-006 mm Hg (source: MPBPVP)
WS: 0.041 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.20 (KowWin est)
Log Kaw used: -5.388 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9386
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7494 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8289 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6716
Biowin6 (MITI Non-Linear Model): 0.6144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3232
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): 0.000295 Pa (2.21E-006 mm Hg)
Log Koa (Koawin est ): 11.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0102
Octanol/air (Koa) model: 0.0951
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.269
Mackay model : 0.449
Octanol/air (Koa) model: 0.884
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.2718 E-12 cm3/molecule-sec
Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.288 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.359 (Junge-Pankow, Mackay avg)
0.884 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.332E+004 L/kg (MCI method)
Log Koc: 4.124 (MCI method)
Koc : 1.672E+004 L/kg (Kow method)
Log Koc: 4.223 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.883E-002 L/mol-sec
Kb Half-Life at pH 8: 1.166 years
Kb Half-Life at pH 7: 11.662 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.759 (BCF = 5747 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3736 days (HL = 0.423 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.130 (BCF = 134.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.9)
log Kow used: 6.20 (estimated)
Volatilization from Water:
Henry LC: 1E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.064E+004 hours (443.5 days)
Half-Life from Model Lake : 1.163E+005 hours (4845 days)
Removal In Wastewater Treatment:
Total removal: 92.84 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.07 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 0.235 10.6 1000
Water 13.4 900 1000
Soil 76.7 1.8e+003 1000
Sediment 9.61 8.1e+003 0
Persistence Time: 1.39e+003 hr