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CAS Number: 27321-96-6
SMILES : OCCOC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
CHEM :
MOL FOR: C29 H50 O2
MOL WT : 430.72
------------------------------ 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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.42E-009 (Modified Grain method)
Subcooled liquid VP: 1.35E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.79E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003768
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0063768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-006 atm-m3/mole (2.63E-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: 3.850E-008 atm-m3/mole (3.901E-003 Pa-m3/mole)
VP: 2.56E-011 mm Hg (source: MPBPVP)
WS: 0.000377 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -3.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.433
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0140
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9744 (months )
Biowin4 (Primary Survey Model) : 3.0391 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1026
Biowin6 (MITI Non-Linear Model): 0.0074
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3929
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): 1.8E-007 Pa (1.35E-009 mm Hg)
Log Koa (Koawin est ): 12.433
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.7
Octanol/air (Koa) model: 0.665
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.982
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.9687 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.867 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):
0.999 (Junge-Pankow, Mackay avg)
0.982 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.322E+006 L/kg (MCI method)
Log Koc: 6.121 (MCI method)
Koc : 1.266E+005 L/kg (Kow method)
Log Koc: 5.103 (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 = 3.407 (BCF = 2550 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0368 days (HL = 108.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.720 (BCF = 524.6)
Log BAF Arnot-Gobas method (upper trophic) = 6.054 (BAF = 1.132e+006)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 2.6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 469.5 hours (19.56 days)
Half-Life from Model Lake : 5295 hours (220.6 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0199 1.18 1000
Water 6.49 1.44e+003 1000
Soil 54 2.88e+003 1000
Sediment 39.5 1.3e+004 0
Persistence Time: 2.68e+003 hr