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CAS Number: 164453-91-2
SMILES : CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=Cc5cc(c(cc5)O)OC)C)
C
CHEM :
MOL FOR: C37 H54 O4
MOL WT : 562.84
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 600.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.56E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.08E-012 (Modified Grain method)
Subcooled liquid VP: 5.7E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.59E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.838e-008
log Kow used: 11.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4573e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-009 atm-m3/mole (1.60E-004 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: 1.174E-007 atm-m3/mole (1.190E-002 Pa-m3/mole)
VP: 1.56E-014 mm Hg (source: MPBPVP)
WS: 9.84E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.07 (KowWin est)
Log Kaw used: -7.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5336
Biowin2 (Non-Linear Model) : 0.2326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6696 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0746 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0887
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4027
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): 7.6E-010 Pa (5.7E-012 mm Hg)
Log Koa (Koawin est ): 18.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E+003
Octanol/air (Koa) model: 4.47E+005
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 = 171.4052 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 174.0652 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.443749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.897 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 5.204E+008 L/kg (MCI method)
Log Koc: 8.716 (MCI method)
Koc : 1.605E+007 L/kg (Kow method)
Log Koc: 7.205 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.875E-003 L/mol-sec
Kb Half-Life at pH 8: 3.738 years
Kb Half-Life at pH 7: 37.385 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.128 (BCF = 134.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0477 days (HL = 111.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.377 (BCF = 2.383)
Log BAF Arnot-Gobas method (upper trophic) = 3.570 (BAF = 3719)
log Kow used: 11.07 (estimated)
Volatilization from Water:
Henry LC: 1.58E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.791E+005 hours (3.663E+004 days)
Half-Life from Model Lake : 9.591E+006 hours (3.996E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.00693 1.03 1000
Water 3.23 4.32e+003 1000
Soil 64 8.64e+003 1000
Sediment 32.7 3.89e+004 0
Persistence Time: 6.73e+003 hr