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CAS Num: 000084-74-2
SMILES : O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1
CHEM : 1,2-Benzenedicarboxylic acid, dibutyl ester
MOL FOR: C16 H22 O4
MOL WT : 278.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.61
Log Kow (Exper. database match) = 4.50
Exper. Ref: ELLINGTON,JT & FLOYD,TL (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 337.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000228 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0303 (Modified Grain method)
MP (exp database): -35 deg C
BP (exp database): 340 deg C
VP (exp database): 2.01E-05 mm Hg (2.68E-003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.351
log Kow used: 4.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 11.2 mg/L (25 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4114 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-006 atm-m3/mole (1.24E-001 Pa-m3/mole)
Group Method: 4.45E-007 atm-m3/mole (4.51E-002 Pa-m3/mole)
Exper Database: 1.81E-06 atm-m3/mole (1.83E-001 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: 3.552E-005 atm-m3/mole (3.599E+000 Pa-m3/mole)
VP: 0.000228 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (exp database)
Log Kaw used: -4.131 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1803
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4612 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4422 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9017
Biowin6 (MITI Non-Linear Model): 0.9226
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1594
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): 0.00268 Pa (2.01E-005 mm Hg)
Log Koa (Koawin est ): 8.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00112
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0389
Mackay model : 0.0822
Octanol/air (Koa) model: 0.00833
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2770 E-12 cm3/molecule-sec
Half-Life = 1.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.836 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0605 (Junge-Pankow, Mackay avg)
0.00833 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1157 L/kg (MCI method)
Log Koc: 3.063 (MCI method)
Koc : 1919 L/kg (Kow method)
Log Koc: 3.283 (Kow method)
Experimental Log Koc: 3.14 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
Kb Half-Life at pH 8: 125.185 days
Kb Half-Life at pH 7: 3.427 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.636 (BCF = 432.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0475 days (HL = 0.08964 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.202 (BCF = 159.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.202 (BAF = 159.4)
log Kow used: 4.50 (expkow database)
Volatilization from Water:
Henry LC: 1.81E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 541.4 hours (22.56 days)
Half-Life from Model Lake : 6046 hours (251.9 days)
Removal In Wastewater Treatment:
Total removal: 56.06 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 55.49 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.05 27.7 1000
Water 26.4 208 1000
Soil 69.8 416 1000
Sediment 0.726 1.87e+003 0
Persistence Time: 296 hr