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CAS Number: 127474-91-3
SMILES : O=C(OCC(CC)CCCC)c1ccc2c(c1)ccc(C(=O)OCC(CC)CCCC)c2
CHEM :
MOL FOR: C28 H40 O4
MOL WT : 440.63
------------------------------ 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) = 9.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.09E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.12E-007 (Modified Grain method)
Subcooled liquid VP: 5.56E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.42E-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): 1.152e-005
log Kow used: 9.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5535e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-006 atm-m3/mole (1.17E-001 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 1.555E-004 atm-m3/mole (1.576E+001 Pa-m3/mole)
VP: 3.09E-009 mm Hg (source: MPBPVP)
WS: 1.15E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.57 (KowWin est)
Log Kaw used: -4.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1030
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1025 (weeks )
Biowin4 (Primary Survey Model) : 4.2081 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5325
Biowin6 (MITI Non-Linear Model): 0.3993
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4183
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): 7.41E-006 Pa (5.56E-008 mm Hg)
Log Koa (Koawin est ): 13.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.405
Octanol/air (Koa) model: 19.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.936
Mackay model : 0.97
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3911 E-12 cm3/molecule-sec
Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.487 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.953 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.241E+006 L/kg (MCI method)
Log Koc: 6.094 (MCI method)
Koc : 1.223E+006 L/kg (Kow method)
Log Koc: 6.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.117E-002 L/mol-sec
Kb Half-Life at pH 8: 194.873 days
Kb Half-Life at pH 7: 5.335 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.269 (BCF = 185.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5352 days (HL = 3.429 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.435 (BCF = 2.722)
Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.1)
log Kow used: 9.57 (estimated)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1745 hours (72.73 days)
Half-Life from Model Lake : 1.922E+004 hours (800.7 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.57 11 1000
Water 20.1 360 1000
Soil 75.5 720 1000
Sediment 3.9 3.24e+003 0
Persistence Time: 575 hr