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CAS Number: 3648-20-2
SMILES : O=C(OCCCCCCCCCCC)c(c(ccc1)C(=O)OCCCCCCCCCCC)c1
CHEM : 1,2-Benzenedicarboxylic acid, diundecyl ester
MOL FOR: C30 H50 O4
MOL WT : 474.73
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 11.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63E-007 (Modified Grain method)
Subcooled liquid VP: 2.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.54E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.614e-007
log Kow used: 11.49 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.11 mg/L (20 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7473e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.46E-005 atm-m3/mole (6.55E+000 Pa-m3/mole)
Group Method: 5.60E-005 atm-m3/mole (5.68E+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: 4.722E-003 atm-m3/mole (4.784E+002 Pa-m3/mole)
VP: 1.22E-009 mm Hg (source: MPBPVP)
WS: 1.61E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.49 (KowWin est)
Log Kaw used: -2.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0868
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0272 (weeks )
Biowin4 (Primary Survey Model) : 4.1589 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0093
Biowin6 (MITI Non-Linear Model): 0.9439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5233
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): 3.55E-006 Pa (2.66E-008 mm Hg)
Log Koa (Koawin est ): 14.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.846
Octanol/air (Koa) model: 28.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.0597 E-12 cm3/molecule-sec
Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.417 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.977 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.159E+006 L/kg (MCI method)
Log Koc: 6.713 (MCI method)
Koc : 1.411E+007 L/kg (Kow method)
Log Koc: 7.149 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.854E-002 L/mol-sec
Kb Half-Life at pH 8: 281.030 days
Kb Half-Life at pH 7: 7.694 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.330 (BCF = 21.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9344 days (HL = 8.599 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9479)
Log BAF Arnot-Gobas method (upper trophic) = 0.873 (BAF = 7.456)
log Kow used: 11.49 (estimated)
Volatilization from Water:
Henry LC: 5.6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25 hours (1.042 days)
Half-Life from Model Lake : 455.5 hours (18.98 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.52 8.83 1000
Water 21.4 360 1000
Soil 77.8 720 1000
Sediment 0.211 3.24e+003 0
Persistence Time: 544 hr