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CAS Number: 4351-55-7
SMILES : O=COC4CC3=CCC1C(CCC2(C1CCC2C(C)CCCC(C)C)C)C3(C)CC4
CHEM :
MOL FOR: C28 H46 O2
MOL WT : 414.68
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 9.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 431.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.19E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.91E-006 (Modified Grain method)
Subcooled liquid VP: 1.38E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.474e-005
log Kow used: 9.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00036481 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-002 atm-m3/mole (1.51E+003 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: 8.151E-004 atm-m3/mole (8.259E+001 Pa-m3/mole)
VP: 5.19E-008 mm Hg (source: MPBPVP)
WS: 3.47E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.20 (KowWin est)
Log Kaw used: -0.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3564
Biowin2 (Non-Linear Model) : 0.0956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9988 (months )
Biowin4 (Primary Survey Model) : 3.1715 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2326
Biowin6 (MITI Non-Linear Model): 0.0232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1485
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): 0.000184 Pa (1.38E-006 mm Hg)
Log Koa (Koawin est ): 9.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0163
Octanol/air (Koa) model: 0.000638
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.371
Mackay model : 0.566
Octanol/air (Koa) model: 0.0486
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.5924 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.039 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.468 (Junge-Pankow, Mackay avg)
0.0486 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.664E+006 L/kg (MCI method)
Log Koc: 6.753 (MCI method)
Koc : 8.878E+005 L/kg (Kow method)
Log Koc: 5.948 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.688E+000 L/mol-sec
Kb Half-Life at pH 8: 1.043 days
Kb Half-Life at pH 7: 10.435 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.048 (BCF = 1116 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5790 days (HL = 37.93 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.45)
Log BAF Arnot-Gobas method (upper trophic) = 4.628 (BAF = 4.241e+004)
log Kow used: 9.20 (estimated)
Volatilization from Water:
Henry LC: 0.0149 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.158 hours
Half-Life from Model Lake : 194.3 hours (8.095 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.025 1.33 1000
Water 7.1 1.44e+003 1000
Soil 56.5 2.88e+003 1000
Sediment 36.4 1.3e+004 0
Persistence Time: 2.5e+003 hr