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CAS Number: 97298-48-1
SMILES : O=C(OC(C)CCCCCC)C=CC(=O)OC(C)CCCCCC
CHEM : 2-butanedioic acid, bis(1-methylheptyl)ester
MOL FOR: C20 H36 O4
MOL WT : 340.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00961 (Modified Grain method)
Subcooled liquid VP: 7.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001167
log Kow used: 7.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.030997 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.32E-006 atm-m3/mole (7.41E-001 Pa-m3/mole)
Group Method: 4.25E-006 atm-m3/mole (4.31E-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: 2.768E-002 atm-m3/mole (2.805E+003 Pa-m3/mole)
VP: 7.21E-005 mm Hg (source: MPBPVP)
WS: 0.00117 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.94 (KowWin est)
Log Kaw used: -3.524 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1507
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3238 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3525 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7934
Biowin6 (MITI Non-Linear Model): 0.8603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0072
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): 0.0104 Pa (7.81E-005 mm Hg)
Log Koa (Koawin est ): 11.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000288
Octanol/air (Koa) model: 0.0714
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0103
Mackay model : 0.0225
Octanol/air (Koa) model: 0.851
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8160 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 29.7470 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0164 (Junge-Pankow, Mackay avg)
0.851 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9895 L/kg (MCI method)
Log Koc: 3.995 (MCI method)
Koc : 1.534E+005 L/kg (Kow method)
Log Koc: 5.186 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.819E-001 L/mol-sec
Kb Half-Life at pH 8: 13.786 days
Kb Half-Life at pH 7: 137.864 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.066 (BCF = 1164 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3847 days (HL = 0.4124 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.991 (BCF = 9.787)
Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.07)
log Kow used: 7.94 (estimated)
Volatilization from Water:
Henry LC: 4.25E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 256.1 hours (10.67 days)
Half-Life from Model Lake : 2948 hours (122.9 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 1.28 8.66 1000
Water 27 208 1000
Soil 70.7 416 1000
Sediment 0.948 1.87e+003 0
Persistence Time: 285 hr