This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 70331-94-1
SMILES : O=C(C(=O)NCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCOC(=O)CCc2cc(c
(c(c2)C(C)(C)C)O)C(C)(C)C
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, (1,2-di
oxo-1,2-ethanediyl)bis(imino-2,1-ethanediyl) ester
MOL FOR: C40 H60 N2 O8
MOL WT : 696.93
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 846.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 3.08E-022 (Modified Grain method)
Subcooled liquid VP: 1.18E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.396e-005
log Kow used: 7.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0033876 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-024 atm-m3/mole (4.30E-019 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.841E-020 atm-m3/mole (8.958E-015 Pa-m3/mole)
VP: 2.31E-024 mm Hg (source: MPBPVP)
WS: 2.4E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.92 (KowWin est)
Log Kaw used: -21.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7897
Biowin2 (Non-Linear Model) : 0.9389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9456 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0396 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2013
Biowin6 (MITI Non-Linear Model): 0.0049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5557
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.57E-018 Pa (1.18E-020 mm Hg)
Log Koa (Koawin est ): 29.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+012
Octanol/air (Koa) model: 1.18E+017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.7733 E-12 cm3/molecule-sec
Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.078 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.182E+006 L/kg (MCI method)
Log Koc: 6.073 (MCI method)
Koc : 1.015E+005 L/kg (Kow method)
Log Koc: 5.006 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.132E-001 L/mol-sec
Kb Half-Life at pH 8: 37.632 days
Kb Half-Life at pH 7: 1.030 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.853 (BCF = 713.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7603 days (HL = 0.001736 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.181 (BCF = 1.518)
Log BAF Arnot-Gobas method (upper trophic) = 0.181 (BAF = 1.518)
log Kow used: 7.92 (estimated)
Volatilization from Water:
Henry LC: 4.24E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.645E+020 hours (1.519E+019 days)
Half-Life from Model Lake : 3.977E+021 hours (1.657E+020 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 0.00107 4.15 1000
Water 1.54 4.32e+003 1000
Soil 64.4 8.64e+003 1000
Sediment 34.1 3.89e+004 0
Persistence Time: 1.19e+004 hr