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CAS Number: 481-19-6
SMILES : CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C
CHEM :
MOL FOR: C29 H46 O1
MOL WT : 410.69
------------------------------ 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) = 9.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 456.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-008 (Modified Grain method)
Subcooled liquid VP: 3.9E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.2E-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): 8.858e-005
log Kow used: 9.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0016164 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-004 atm-m3/mole (2.22E+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: 6.284E-007 atm-m3/mole (6.367E-002 Pa-m3/mole)
VP: 1.03E-010 mm Hg (source: MPBPVP)
WS: 8.86E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.35 (KowWin est)
Log Kaw used: -2.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.398
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3429
Biowin2 (Non-Linear Model) : 0.0058
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0273 (months )
Biowin4 (Primary Survey Model) : 3.0778 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1008
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6250
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): 5.2E-007 Pa (3.9E-009 mm Hg)
Log Koa (Koawin est ): 11.398
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77
Octanol/air (Koa) model: 0.0614
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 352.4061 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 360.0061 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.853 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.392 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 235.446243 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 242.446243 E-17 cm3/molecule-sec [Trans-]
Half-Life = 7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.831 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.848E+006 L/kg (MCI method)
Log Koc: 6.686 (MCI method)
Koc : 4.846E+005 L/kg (Kow method)
Log Koc: 5.685 (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 = 2.974 (BCF = 941.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5276 days (HL = 337 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.3)
Log BAF Arnot-Gobas method (upper trophic) = 5.794 (BAF = 6.226e+005)
log Kow used: 9.35 (estimated)
Volatilization from Water:
Henry LC: 0.000219 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.486 hours
Half-Life from Model Lake : 251.6 hours (10.48 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 0.00219 0.101 1000
Water 8.74 1.44e+003 1000
Soil 63 2.88e+003 1000
Sediment 28.3 1.3e+004 0
Persistence Time: 2.21e+003 hr