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CAS Number: 85-70-1

SMILES : O=C(OCC(=O)OCCCC)c(c(ccc1)C(=O)OCCCC)c1

CHEM : 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester

MOL FOR: C18 H24 O6

MOL WT : 336.39

------------------------------ 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) = 4.15

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 387.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.67E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00223 (Modified Grain method)

MP (exp database): < 25 deg C

BP (exp database): 219 @ 15 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.135

log Kow used: 4.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.4709 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.06E-008 atm-m3/mole (2.09E-003 Pa-m3/mole)

Group Method: 3.08E-009 atm-m3/mole (3.12E-004 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: 3.462E-006 atm-m3/mole (3.508E-001 Pa-m3/mole)

VP: 1.67E-005 mm Hg (source: MPBPVP)

WS: 2.13 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.15 (KowWin est)

Log Kaw used: -6.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.225

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3268

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4731 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5874 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1222

Biowin6 (MITI Non-Linear Model): 0.9754

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3572

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): 0.00223 Pa (1.67E-005 mm Hg)

Log Koa (Koawin est ): 10.225

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00135

Octanol/air (Koa) model: 0.00412

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0464

Mackay model : 0.0973

Octanol/air (Koa) model: 0.248

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7402 E-12 cm3/molecule-sec

Half-Life = 1.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.177 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0719 (Junge-Pankow, Mackay avg)

0.248 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.124E+004 L/kg (MCI method)

Log Koc: 4.051 (MCI method)

Koc : 1229 L/kg (Kow method)

Log Koc: 3.089 (Kow method)

Experimental Log Koc: 3.7 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 7.022E+000 L/mol-sec

Kb Half-Life at pH 8: 1.142 days

Kb Half-Life at pH 7: 11.425 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.406 (BCF = 254.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0401 days (HL = 0.009119 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)

log Kow used: 4.15 (estimated)

Volatilization from Water:

Henry LC: 2.06E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.213E+004 hours (2172 days)

Half-Life from Model Lake : 5.688E+005 hours (2.37E+004 days)

Removal In Wastewater Treatment:

Total removal: 37.35 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 36.97 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 0.485 26.4 1000

Water 18.6 208 1000

Soil 77.1 416 1000

Sediment 3.89 1.87e+003 0

Persistence Time: 439 hr

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