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CAS Number: 11042-64-1
SMILES : O=C(OC4CCC35C2(C(C1(C(C(CC1)C(C)CCC=C(C)C)(C)CC2)C)CCC3C4(C)C)C5)C=Cc
6ccc(O)c(OC)c6
CHEM :
MOL FOR: C40 H58 O4
MOL WT : 602.91
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 12.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 620.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 268.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.38E-013 (Modified Grain method)
Subcooled liquid VP: 1.56E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.08E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.345e-009
log Kow used: 12.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1812e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-009 atm-m3/mole (1.65E-004 Pa-m3/mole)
Group Method: 6.89E-011 atm-m3/mole (6.99E-006 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: 4.868E-007 atm-m3/mole (4.933E-002 Pa-m3/mole)
VP: 3.28E-015 mm Hg (source: MPBPVP)
WS: 5.35E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.25 (KowWin est)
Log Kaw used: -7.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.426
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0372
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9447 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5565 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1818
Biowin6 (MITI Non-Linear Model): 0.0035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5841
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): 2.08E-010 Pa (1.56E-012 mm Hg)
Log Koa (Koawin est ): 19.426
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E+004
Octanol/air (Koa) model: 6.55E+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 = 165.8600 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 168.5200 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.610 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 : 2.176E+009 L/kg (MCI method)
Log Koc: 9.338 (MCI method)
Koc : 7.213E+007 L/kg (Kow method)
Log Koc: 7.858 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec
Kb Half-Life at pH 8: 7.773 years
Kb Half-Life at pH 7: 77.731 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.553 (BCF = 35.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.7992 days (HL = 629.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.072 (BCF = 1.18)
Log BAF Arnot-Gobas method (upper trophic) = 3.101 (BAF = 1261)
log Kow used: 12.25 (estimated)
Volatilization from Water:
Henry LC: 6.89E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.087E+007 hours (8.694E+005 days)
Half-Life from Model Lake : 2.276E+008 hours (9.484E+006 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 0.00395 0.445 1000
Water 4.96 4.32e+003 1000
Soil 79.9 8.64e+003 1000
Sediment 15.2 3.89e+004 0
Persistence Time: 5.29e+003 hr