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CAS Number: 53254-50-5
SMILES : CCCC(CC(CCc1cc(c(cc1)O)OC)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C19 H28 O6
MOL WT : 352.43
------------------------------ 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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E-005 (Modified Grain method)
Subcooled liquid VP: 1.23E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000164 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.387
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.089 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-012 atm-m3/mole (1.53E-007 Pa-m3/mole)
Group Method: 2.68E-012 atm-m3/mole (2.72E-007 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: 4.079E-008 atm-m3/mole (4.133E-003 Pa-m3/mole)
VP: 1.22E-007 mm Hg (source: MPBPVP)
WS: 1.39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -10.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.469
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2305
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6242 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8455 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6775
Biowin6 (MITI Non-Linear Model): 0.7082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4844
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): 0.000164 Pa (1.23E-006 mm Hg)
Log Koa (Koawin est ): 14.469
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0183
Octanol/air (Koa) model: 72.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.398
Mackay model : 0.594
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.9358 E-12 cm3/molecule-sec
Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.496 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2556 L/kg (MCI method)
Log Koc: 3.407 (MCI method)
Koc : 2361 L/kg (Kow method)
Log Koc: 3.373 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.138E-002 L/mol-sec
Kb Half-Life at pH 8: 130.693 days
Kb Half-Life at pH 7: 3.578 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.476 (BCF = 299 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2880 days (HL = 0.005152 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.57)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 2.68E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.101E+008 hours (1.709E+007 days)
Half-Life from Model Lake : 4.474E+009 hours (1.864E+008 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.69 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 3.41e-005 4.76 1000
Water 11.2 900 1000
Soil 87.2 1.8e+003 1000
Sediment 1.63 8.1e+003 0
Persistence Time: 1.87e+003 hr