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CAS Number: 130-80-3
SMILES : c(cc(c1)C(=C(c(ccc2OC(=O)CC)cc2)CC)CC)c(c1)OC(=O)CC
CHEM : (E)-Depropanoate, 4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 6.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68E-005 (Modified Grain method)
MP (exp database): 104 deg C
Subcooled liquid VP: 7.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.94E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006592
log Kow used: 6.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0093749 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-007 atm-m3/mole (1.38E-002 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: 9.569E-006 atm-m3/mole (9.696E-001 Pa-m3/mole)
VP: 1.26E-007 mm Hg (source: MPBPVP)
WS: 0.00659 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.78 (KowWin est)
Log Kaw used: -5.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.032
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9148
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6388 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7567 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5327
Biowin6 (MITI Non-Linear Model): 0.3080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2020
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): 9.93E-005 Pa (7.45E-007 mm Hg)
Log Koa (Koawin est ): 12.032
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0302
Octanol/air (Koa) model: 0.264
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.522
Mackay model : 0.707
Octanol/air (Koa) model: 0.955
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.8974 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.098 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.550 Min
Fraction sorbed to airborne particulates (phi):
0.614 (Junge-Pankow, Mackay avg)
0.955 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.125E+005 L/kg (MCI method)
Log Koc: 5.051 (MCI method)
Koc : 3.501E+004 L/kg (Kow method)
Log Koc: 4.544 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.494E+000 L/mol-sec
Kb Half-Life at pH 8: 2.296 days
Kb Half-Life at pH 7: 22.959 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.138 (BCF = 1.375e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4017 days (HL = 2.522 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.662 (BCF = 458.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.087 (BAF = 1222)
log Kow used: 6.78 (estimated)
Volatilization from Water:
Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8338 hours (347.4 days)
Half-Life from Model Lake : 9.112E+004 hours (3797 days)
Removal In Wastewater Treatment:
Total removal: 93.72 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.94 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 0.000726 0.0255 1000
Water 8.76 900 1000
Soil 51.2 1.8e+003 1000
Sediment 40 8.1e+003 0
Persistence Time: 1.69e+003 hr