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CAS Number: 15459-85-5
SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C
CHEM :
MOL FOR: C27 H44 O1
MOL WT : 384.65
------------------------------ 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) = 8.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.12E-005 (Modified Grain method)
Subcooled liquid VP: 4.13E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000551 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003587
log Kow used: 8.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0034583 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-003 atm-m3/mole (1.77E+002 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: 2.243E-004 atm-m3/mole (2.273E+001 Pa-m3/mole)
VP: 1.59E-007 mm Hg (source: MPBPVP)
WS: 0.000359 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.23 (KowWin est)
Log Kaw used: -1.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2034
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9024 (months )
Biowin4 (Primary Survey Model) : 2.9637 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0835
Biowin6 (MITI Non-Linear Model): 0.0126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7517
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): 0.000551 Pa (4.13E-006 mm Hg)
Log Koa (Koawin est ): 9.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00545
Octanol/air (Koa) model: 0.000582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.164
Mackay model : 0.304
Octanol/air (Koa) model: 0.0445
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.8545 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.004 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.234 (Junge-Pankow, Mackay avg)
0.0445 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.398E+006 L/kg (MCI method)
Log Koc: 6.380 (MCI method)
Koc : 4.709E+005 L/kg (Kow method)
Log Koc: 5.673 (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 = 3.523 (BCF = 3332 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9259 days (HL = 84.31 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.848 (BCF = 705.3)
Log BAF Arnot-Gobas method (upper trophic) = 6.072 (BAF = 1.181e+006)
log Kow used: 8.23 (estimated)
Volatilization from Water:
Henry LC: 0.00175 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.657 hours
Half-Life from Model Lake : 193.4 hours (8.06 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00741 0.485 1000
Water 3.69 1.44e+003 1000
Soil 42 2.88e+003 1000
Sediment 54.3 1.3e+004 0
Persistence Time: 3.31e+003 hr