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CAS Number: 406179-71-3
SMILES : CC1CCC(C(C1)OC(=O)CCCC(=O)OC2CC(CCC2C(C)C)C)C(C)C
CHEM : bis(5-methyl-2-propan-2-ylcyclohexyl) pentanedioate
MOL FOR: C25 H44 O4
MOL WT : 408.63
------------------------------ 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) = 8.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.42E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000455 (Modified Grain method)
Subcooled liquid VP: 4.51E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000601 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.492e-005
log Kow used: 8.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0018204 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-005 atm-m3/mole (2.38E+000 Pa-m3/mole)
Group Method: 4.55E-006 atm-m3/mole (4.62E-001 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: 2.832E-002 atm-m3/mole (2.870E+003 Pa-m3/mole)
VP: 3.42E-006 mm Hg (source: MPBPVP)
WS: 6.49E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.92 (KowWin est)
Log Kaw used: -3.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.937
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9014
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5766 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4263
Biowin6 (MITI Non-Linear Model): 0.0737
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0348
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): 0.000601 Pa (4.51E-006 mm Hg)
Log Koa (Koawin est ): 11.937
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00499
Octanol/air (Koa) model: 0.212
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.153
Mackay model : 0.285
Octanol/air (Koa) model: 0.944
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.8620 E-12 cm3/molecule-sec
Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.303 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.219 (Junge-Pankow, Mackay avg)
0.944 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.351E+005 L/kg (MCI method)
Log Koc: 5.131 (MCI method)
Koc : 5.344E+005 L/kg (Kow method)
Log Koc: 5.728 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.126E-002 L/mol-sec
Kb Half-Life at pH 8: 256.656 days
Kb Half-Life at pH 7: 7.027 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.182 (BCF = 1520 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4503 days (HL = 2.82 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.876 (BCF = 7.508)
Log BAF Arnot-Gobas method (upper trophic) = 2.032 (BAF = 107.5)
log Kow used: 8.92 (estimated)
Volatilization from Water:
Henry LC: 4.55E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 262.2 hours (10.92 days)
Half-Life from Model Lake : 3030 hours (126.2 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.245 6.6 1000
Water 16.7 900 1000
Soil 79.9 1.8e+003 1000
Sediment 3.14 8.1e+003 0
Persistence Time: 1.13e+003 hr