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CAS Number: 4952-28-7
SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=Cc5cc(c(cc5)O)OC)C)C)
C(C)C
CHEM :
MOL FOR: C39 H58 O4
MOL WT : 590.89
------------------------------ 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) = 11.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 616.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 267.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.81E-013 (Modified Grain method)
Subcooled liquid VP: 1.97E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-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): 1.081e-008
log Kow used: 11.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1064e-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 : 2.79E-009 atm-m3/mole (2.83E-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: 3.136E-007 atm-m3/mole (3.177E-002 Pa-m3/mole)
VP: 4.36E-015 mm Hg (source: MPBPVP)
WS: 1.08E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.98 (KowWin est)
Log Kaw used: -6.943 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.923
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5203
Biowin2 (Non-Linear Model) : 0.1691
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6076 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0341 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0450
Biowin6 (MITI Non-Linear Model): 0.0013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6481
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): 2.63E-010 Pa (1.97E-012 mm Hg)
Log Koa (Koawin est ): 18.923
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+004
Octanol/air (Koa) model: 2.06E+006
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 = 174.9183 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 177.5783 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.723 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 : 1.625E+009 L/kg (MCI method)
Log Koc: 9.211 (MCI method)
Koc : 5.114E+007 L/kg (Kow method)
Log Koc: 7.709 (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 = 1.683 (BCF = 48.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3089 days (HL = 203.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.072 (BCF = 1.18)
Log BAF Arnot-Gobas method (upper trophic) = 2.981 (BAF = 957.7)
log Kow used: 11.98 (estimated)
Volatilization from Water:
Henry LC: 2.79E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.101E+005 hours (2.125E+004 days)
Half-Life from Model Lake : 5.565E+006 hours (2.319E+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 0.00817 1.01 1000
Water 4.51 4.32e+003 1000
Soil 76.5 8.64e+003 1000
Sediment 19 3.89e+004 0
Persistence Time: 5.63e+003 hr