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: 27138-31-4
SMILES : O=C(c1ccccc1)OCC(OC(COC(=O)c2ccccc2)C)C
CHEM : Propanol, oxybis-, dibenzoate
MOL FOR: C20 H22 O5
MOL WT : 342.39
------------------------------ 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) = 3.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000696 (Modified Grain method)
VP (exp database): 4.60E-07 mm Hg (6.13E-005 Pa) at 25 deg C
Subcooled liquid VP: 9E-007 mm Hg (25 deg C, exp database VP )
: 0.00012 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.373
log Kow used: 3.88 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 15 mg/L (25 deg C)
Exper. Ref: BUTZ,RG ET AL. (1982A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.674 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.95E-010 atm-m3/mole (6.03E-005 Pa-m3/mole)
Group Method: 1.65E-011 atm-m3/mole (1.68E-006 Pa-m3/mole)
Exper Database: 1.38E-08 atm-m3/mole (1.40E-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: 6.972E-007 atm-m3/mole (7.064E-002 Pa-m3/mole)
VP: 5.22E-006 mm Hg (source: MPBPVP)
WS: 3.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (KowWin est)
Log Kaw used: -6.249 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.129
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8417
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7583 (weeks )
Biowin4 (Primary Survey Model) : 3.8117 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4629
Biowin6 (MITI Non-Linear Model): 0.3376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0343
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): 0.00012 Pa (9E-007 mm Hg)
Log Koa (Koawin est ): 10.129
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.025
Octanol/air (Koa) model: 0.0033
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.475
Mackay model : 0.667
Octanol/air (Koa) model: 0.209
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.3831 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.733 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.571 (Junge-Pankow, Mackay avg)
0.209 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2633 L/kg (MCI method)
Log Koc: 3.420 (MCI method)
Koc : 707.1 L/kg (Kow method)
Log Koc: 2.849 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.028E-001 L/mol-sec
Kb Half-Life at pH 8: 78.015 days
Kb Half-Life at pH 7: 2.136 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.224 (BCF = 167.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0101 days (HL = 0.009769 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.696)
Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.696)
log Kow used: 3.88 (estimated)
Volatilization from Water:
Henry LC: 1.38E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.851E+004 hours (3271 days)
Half-Life from Model Lake : 8.566E+005 hours (3.569E+004 days)
Removal In Wastewater Treatment:
Total removal: 24.90 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.62 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 0.183 7.47 1000
Water 18.1 360 1000
Soil 80.2 720 1000
Sediment 1.52 3.24e+003 0
Persistence Time: 670 hr