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CAS Number: 131-15-7
SMILES : O=C(OC(CCCCCC)C)c(c(ccc1)C(=O)OC(CCCCCC)C)c1
CHEM : 1,2-Benzenedicarboxylic acid, bis(1-methylheptyl) ester
MOL FOR: C24 H38 O4
MOL WT : 390.57
------------------------------ 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) = 8.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)
Subcooled liquid VP: 3.21E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000428 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002387
log Kow used: 8.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012776 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 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: 2.993E-003 atm-m3/mole (3.032E+002 Pa-m3/mole)
VP: 1.39E-006 mm Hg (source: MPBPVP)
WS: 0.000239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.39 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.707
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1268
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2132 (weeks )
Biowin4 (Primary Survey Model) : 4.2803 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6650
Biowin6 (MITI Non-Linear Model): 0.6892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2275
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): 0.000428 Pa (3.21E-006 mm Hg)
Log Koa (Koawin est ): 11.707
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00701
Octanol/air (Koa) model: 0.125
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.202
Mackay model : 0.359
Octanol/air (Koa) model: 0.909
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6562 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.665 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.281 (Junge-Pankow, Mackay avg)
0.909 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.091E+005 L/kg (MCI method)
Log Koc: 5.038 (MCI method)
Koc : 2.721E+005 L/kg (Kow method)
Log Koc: 5.435 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.676E-002 L/mol-sec
Kb Half-Life at pH 8: 141.336 days
Kb Half-Life at pH 7: 3.870 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.846 (BCF = 700.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0653 days (HL = 1.162 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.003 (BCF = 10.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.516 (BAF = 32.77)
log Kow used: 8.39 (estimated)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 61.66 hours (2.569 days)
Half-Life from Model Lake : 838.4 hours (34.93 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.832 11.3 1000
Water 21.8 360 1000
Soil 72.1 720 1000
Sediment 5.25 3.24e+003 0
Persistence Time: 516 hr