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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:
Esters
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