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: 68052-23-3
SMILES : O=C(OCC(C)(C)C(OC(=O)c(cccc1)c1)C(C)C)c(cccc2)c2
CHEM : 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate
MOL FOR: C22 H26 O4
MOL WT : 354.45
------------------------------ 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) = 6.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.09E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000679 (Modified Grain method)
Subcooled liquid VP: 1E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04347
log Kow used: 6.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.20178 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)
Group Method: 2.68E-008 atm-m3/mole (2.72E-003 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: 5.461E-005 atm-m3/mole (5.533E+000 Pa-m3/mole)
VP: 5.09E-006 mm Hg (source: MPBPVP)
WS: 0.0435 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.00 (KowWin est)
Log Kaw used: -5.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9994
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5282 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6506 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4446
Biowin6 (MITI Non-Linear Model): 0.2877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2964
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): 0.00133 Pa (1E-005 mm Hg)
Log Koa (Koawin est ): 11.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00225
Octanol/air (Koa) model: 0.0505
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0752
Mackay model : 0.153
Octanol/air (Koa) model: 0.801
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9973 E-12 cm3/molecule-sec
Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.698 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.114 (Junge-Pankow, Mackay avg)
0.801 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.647E+004 L/kg (MCI method)
Log Koc: 4.423 (MCI method)
Koc : 1.296E+004 L/kg (Kow method)
Log Koc: 4.113 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.287E-002 L/mol-sec
Kb Half-Life at pH 8: 1.707 years
Kb Half-Life at pH 7: 17.070 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.628 (BCF = 4247 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1963 days (HL = 0.06364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.366 (BCF = 23.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.367 (BAF = 23.26)
log Kow used: 6.00 (estimated)
Volatilization from Water:
Henry LC: 2.68E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.113E+004 hours (1714 days)
Half-Life from Model Lake : 4.489E+005 hours (1.87E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.15 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.39 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 0.137 21.4 1000
Water 10 900 1000
Soil 75.3 1.8e+003 1000
Sediment 14.5 8.1e+003 0
Persistence Time: 1.85e+003 hr