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CAS Number: 120-55-8
SMILES : O=C(OCCOCCOC(=O)c(cccc1)c1)c(cccc2)c2
CHEM : Ethanol, 2,2 -oxybis-, dibenzoate
MOL FOR: C18 H18 O5
MOL WT : 314.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0796 (Modified Grain method)
VP (Pa, 25 deg C) : 10.6 (Modified Grain method)
MP (exp database): 33.5 deg C
BP (exp database): 225 deg C
Subcooled liquid VP: 0.0949 mm Hg (25 deg C, Mod-Grain method)
: 12.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.61
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.51 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.38E-010 atm-m3/mole (3.42E-005 Pa-m3/mole)
Group Method: 3.01E-012 atm-m3/mole (3.05E-007 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: 1.286E-003 atm-m3/mole (1.303E+002 Pa-m3/mole)
VP: 0.0796 mm Hg (source: MPBPVP)
WS: 25.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -7.860 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8551
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8203 (weeks )
Biowin4 (Primary Survey Model) : 3.8522 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7458
Biowin6 (MITI Non-Linear Model): 0.7605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5086
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.7 Pa (0.0949 mm Hg)
Log Koa (Koawin est ): 10.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-007
Octanol/air (Koa) model: 0.0195
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.56E-006
Mackay model : 1.9E-005
Octanol/air (Koa) model: 0.609
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.9525 E-12 cm3/molecule-sec
Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.772 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.38E-005 (Junge-Pankow, Mackay avg)
0.609 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1023 L/kg (MCI method)
Log Koc: 3.010 (MCI method)
Koc : 242.6 L/kg (Kow method)
Log Koc: 2.385 (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 = 1.673 (BCF = 47.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2543 days (HL = 0.005569 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.785 (BCF = 6.089)
Log BAF Arnot-Gobas method (upper trophic) = 0.785 (BAF = 6.089)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 3.01E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.449E+008 hours (1.437E+007 days)
Half-Life from Model Lake : 3.762E+009 hours (1.568E+008 days)
Removal In Wastewater Treatment:
Total removal: 6.04 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 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 5.24e-005 13.5 1000
Water 16.3 360 1000
Soil 83.2 720 1000
Sediment 0.586 3.24e+003 0
Persistence Time: 783 hr