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CAS Number: 117-83-9
SMILES : O=C(OCCOCCCC)c(c(ccc1)C(=O)OCCOCCCC)c1
CHEM : 1,2-Benzenedicarboxylic acid, bis(2-butoxyethyl) ester
MOL FOR: C20 H30 O6
MOL WT : 366.46
------------------------------ 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) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)
VP (Pa, 25 deg C) : 0.289 (Modified Grain method)
BP (exp database): 270 deg C
Subcooled liquid VP: 0.00945 mm Hg (25 deg C, Mod-Grain method)
: 1.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.675
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.257 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.96E-010 atm-m3/mole (3.00E-005 Pa-m3/mole)
Group Method: 2.03E-012 atm-m3/mole (2.06E-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: 6.247E-004 atm-m3/mole (6.330E+001 Pa-m3/mole)
VP: 0.00217 mm Hg (source: MPBPVP)
WS: 1.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -7.917 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.977
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4436
Biowin2 (Non-Linear Model) : 0.9423
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2491 (weeks )
Biowin4 (Primary Survey Model) : 4.2956 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8402
Biowin6 (MITI Non-Linear Model): 0.8083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2511
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): 1.26 Pa (0.00945 mm Hg)
Log Koa (Koawin est ): 11.977
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-006
Octanol/air (Koa) model: 0.233
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.6E-005
Mackay model : 0.00019
Octanol/air (Koa) model: 0.949
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5238 E-12 cm3/molecule-sec
Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.018 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000138 (Junge-Pankow, Mackay avg)
0.949 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 765.9 L/kg (MCI method)
Log Koc: 2.884 (MCI method)
Koc : 721.8 L/kg (Kow method)
Log Koc: 2.858 (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 = 0.972 (BCF = 9.382 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3580 days (HL = 0.04385 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.283 (BCF = 19.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.283 (BAF = 19.17)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 2.03E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.521E+008 hours (2.3E+007 days)
Half-Life from Model Lake : 6.023E+009 hours (2.51E+008 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 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 3.55e-005 6.04 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.461 3.24e+003 0
Persistence Time: 781 hr