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CAS Number: 4196-86-5
SMILES : O=C(OCC(COC(=O)c(cccc1)c1)(COC(=O)c(cccc2)c2)COC(=O)c(cccc3)c3)c(cccc
4)c4
CHEM : 1,3-Propanediol, 2,2-bis (benzoyloxy)methyl -, dibenzoate
MOL FOR: C33 H28 O8
MOL WT : 552.59
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 619.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.14E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 6.86E-012 (Modified Grain method)
Subcooled liquid VP: 2.25E-011 mm Hg (25 deg C, Mod-Grain method)
: 3E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0006616
log Kow used: 6.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015539 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-014 atm-m3/mole (1.14E-009 Pa-m3/mole)
Group Method: 1.58E-017 atm-m3/mole (1.60E-012 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: 5.649E-011 atm-m3/mole (5.724E-006 Pa-m3/mole)
VP: 5.14E-014 mm Hg (source: MPBPVP)
WS: 0.000662 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.67 (KowWin est)
Log Kaw used: -12.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5096
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4148 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8325 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8728
Biowin6 (MITI Non-Linear Model): 0.7063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2573
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): 3E-009 Pa (2.25E-011 mm Hg)
Log Koa (Koawin est ): 19.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+003
Octanol/air (Koa) model: 2.48E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8737 E-12 cm3/molecule-sec
Half-Life = 1.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.999 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.564E+008 L/kg (MCI method)
Log Koc: 8.409 (MCI method)
Koc : 3.043E+004 L/kg (Kow method)
Log Koc: 4.483 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.995E-002 L/mol-sec
Kb Half-Life at pH 8: 160.591 days
Kb Half-Life at pH 7: 4.397 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.067 (BCF = 1.167e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9445 days (HL = 0.001136 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.834 (BCF = 6.817)
Log BAF Arnot-Gobas method (upper trophic) = 0.834 (BAF = 6.818)
log Kow used: 6.67 (estimated)
Volatilization from Water:
Henry LC: 1.58E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.711E+013 hours (3.63E+012 days)
Half-Life from Model Lake : 9.503E+014 hours (3.959E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.63 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.85 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 3.78e-006 26 1000
Water 1.48 900 1000
Soil 39.6 1.8e+003 1000
Sediment 58.9 8.1e+003 0
Persistence Time: 4.15e+003 hr