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CAS Number: 84-69-5
SMILES : O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1
CHEM : 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester
MOL FOR: C16 H22 O4
MOL WT : 278.35
------------------------------ 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) = 4.46
Log Kow (Exper. database match) = 4.11
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.322 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 296 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.061
log Kow used: 4.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.2 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.007 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: 6.43E-007 atm-m3/mole (6.52E-002 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: 1.744E-004 atm-m3/mole (1.767E+001 Pa-m3/mole)
VP: 0.00241 mm Hg (source: MPBPVP)
WS: 5.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (exp database)
Log Kaw used: -4.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.412
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9634
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8645 (weeks )
Biowin4 (Primary Survey Model) : 3.9041 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6035
Biowin6 (MITI Non-Linear Model): 0.6457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2001
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): 0.321 Pa (0.00241 mm Hg)
Log Koa (Koawin est ): 8.412
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-006
Octanol/air (Koa) model: 6.34E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000337
Mackay model : 0.000746
Octanol/air (Koa) model: 0.00505
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2602 E-12 cm3/molecule-sec
Half-Life = 1.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000542 (Junge-Pankow, Mackay avg)
0.00505 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 818.8 L/kg (MCI method)
Log Koc: 2.913 (MCI method)
Koc : 1168 L/kg (Kow method)
Log Koc: 3.067 (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 : 4.117E-002 L/mol-sec
Kb Half-Life at pH 8: 194.873 days
Kb Half-Life at pH 7: 5.335 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.379 (BCF = 239.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2246 days (HL = 0.05962 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.409 (BCF = 25.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.409 (BAF = 25.67)
log Kow used: 4.11 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1521 hours (63.37 days)
Half-Life from Model Lake : 1.673E+004 hours (697.1 days)
Removal In Wastewater Treatment:
Total removal: 35.35 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.96 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.68 27.7 1000
Water 23.4 360 1000
Soil 74.3 720 1000
Sediment 0.695 3.24e+003 0
Persistence Time: 503 hr