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CAS Number: 95043-18-8
SMILES : CC(CCC(C)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
CHEM :
MOL FOR: C28 H46 O1
MOL WT : 398.68
------------------------------ 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) = 9.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 440.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.76E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.01E-008 (Modified Grain method)
Subcooled liquid VP: 1.18E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001551
log Kow used: 9.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0018366 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-004 atm-m3/mole (1.98E+001 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: 1.272E-006 atm-m3/mole (1.289E-001 Pa-m3/mole)
VP: 3.76E-010 mm Hg (source: MPBPVP)
WS: 0.000155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.15 (KowWin est)
Log Kaw used: -2.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3486
Biowin2 (Non-Linear Model) : 0.0068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0539 (months )
Biowin4 (Primary Survey Model) : 3.0951 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0606
Biowin6 (MITI Non-Linear Model): 0.0061
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3606
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): 1.57E-006 Pa (1.18E-008 mm Hg)
Log Koa (Koawin est ): 11.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91
Octanol/air (Koa) model: 0.0435
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.993
Octanol/air (Koa) model: 0.777
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.4218 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.719 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.777 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.542E+006 L/kg (MCI method)
Log Koc: 6.405 (MCI method)
Koc : 3.757E+005 L/kg (Kow method)
Log Koc: 5.575 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.071 (BCF = 1177 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4780 days (HL = 300.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.374 (BCF = 236.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.938 (BAF = 8.679e+005)
log Kow used: 9.15 (estimated)
Volatilization from Water:
Henry LC: 0.000195 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.033 hours
Half-Life from Model Lake : 255.1 hours (10.63 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.00962 0.434 1000
Water 9.22 1.44e+003 1000
Soil 65.8 2.88e+003 1000
Sediment 24.9 1.3e+004 0
Persistence Time: 2.14e+003 hr