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CAS Number: 391900-25-7
SMILES : CCCCC(CC)COC(=O)C=Cc1cc(c(cc1)O)OC
CHEM :
MOL FOR: C18 H26 O4
MOL WT : 306.41
------------------------------ 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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.05E-005 (Modified Grain method)
Subcooled liquid VP: 2.32E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000309 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5314
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2948 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-010 atm-m3/mole (1.88E-005 Pa-m3/mole)
Group Method: 1.04E-009 atm-m3/mole (1.06E-004 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: 1.168E-007 atm-m3/mole (1.184E-002 Pa-m3/mole)
VP: 1.54E-007 mm Hg (source: MPBPVP)
WS: 0.531 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -8.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1320
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9589 (weeks )
Biowin4 (Primary Survey Model) : 4.0205 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6384
Biowin6 (MITI Non-Linear Model): 0.6132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2410
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): 0.000309 Pa (2.32E-006 mm Hg)
Log Koa (Koawin est ): 13.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0097
Octanol/air (Koa) model: 3.81
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.259
Mackay model : 0.437
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.7193 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 61.3793 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.348 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.13E+004 L/kg (MCI method)
Log Koc: 4.053 (MCI method)
Koc : 7703 L/kg (Kow method)
Log Koc: 3.887 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec
Kb Half-Life at pH 8: 3.556 years
Kb Half-Life at pH 7: 35.562 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.009 (BCF = 1022 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8002 days (HL = 0.1584 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.823 (BCF = 66.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.823 (BAF = 66.5)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 1.04E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.854E+005 hours (4.106E+004 days)
Half-Life from Model Lake : 1.075E+007 hours (4.479E+005 days)
Removal In Wastewater Treatment:
Total removal: 79.80 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.11 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 0.0226 3.75 1000
Water 15.4 360 1000
Soil 79.4 720 1000
Sediment 5.14 3.24e+003 0
Persistence Time: 787 hr