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CAS Number: 120-56-9
SMILES : O=C(OCCOCCOCCOC(=O)c(cccc1)c1)c(cccc2)c2
CHEM : Ethanol, 2,2'- 1,2-ethanediylbis(oxy) bis-, dibenzoate
MOL FOR: C20 H22 O6
MOL WT : 358.39
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 423.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.84E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.11E-005 (Modified Grain method)
Subcooled liquid VP: 2.26E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000301 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.93
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 123.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.24E-012 atm-m3/mole (5.31E-007 Pa-m3/mole)
Group Method: 6.43E-015 atm-m3/mole (6.52E-010 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: 7.567E-009 atm-m3/mole (7.667E-004 Pa-m3/mole)
VP: 3.84E-007 mm Hg (source: MPBPVP)
WS: 23.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -9.669 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4867
Biowin2 (Non-Linear Model) : 0.9436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7143 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7789 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7150
Biowin6 (MITI Non-Linear Model): 0.6538
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3033
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): 0.000301 Pa (2.26E-006 mm Hg)
Log Koa (Koawin est ): 12.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00996
Octanol/air (Koa) model: 0.675
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.264
Mackay model : 0.443
Octanol/air (Koa) model: 0.982
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9681 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.893 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.354 (Junge-Pankow, Mackay avg)
0.982 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 832 L/kg (MCI method)
Log Koc: 2.920 (MCI method)
Koc : 139.6 L/kg (Kow method)
Log Koc: 2.145 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.645E-001 L/mol-sec
Kb Half-Life at pH 8: 48.770 days
Kb Half-Life at pH 7: 1.335 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.492 (BCF = 31.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4264 days (HL = 0.003746 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.612 (BCF = 4.096)
Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.096)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 6.43E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.724E+011 hours (7.182E+009 days)
Half-Life from Model Lake : 1.88E+012 hours (7.835E+010 days)
Removal In Wastewater Treatment:
Total removal: 4.15 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.04 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 6.69e-008 7.79 1000
Water 12 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.55 8.1e+003 0
Persistence Time: 1.82e+003 hr