This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 220435-39-2
SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O([Na])
CHEM :
MOL FOR: C30 H47 O3 Na1
MOL WT : 478.70
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 724.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.04E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-018 (Modified Grain method)
Subcooled liquid VP: 1.56E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9844
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015211 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.70E-010 atm-m3/mole (9.83E-005 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: 5.144E-021 atm-m3/mole (5.213E-016 Pa-m3/mole)
VP: 8.04E-021 mm Hg (source: MPBPVP)
WS: 0.984 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -7.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1581
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6539 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9366 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2951
Biowin6 (MITI Non-Linear Model): 0.0066
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9895
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): 2.08E-015 Pa (1.56E-017 mm Hg)
Log Koa (Koawin est ): 11.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E+009
Octanol/air (Koa) model: 0.0798
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.865
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.9620 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.011 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):
1 (Junge-Pankow, Mackay avg)
0.865 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.069E+005 L/kg (MCI method)
Log Koc: 5.610 (MCI method)
Koc : 104.1 L/kg (Kow method)
Log Koc: 2.018 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3824 days (HL = 241.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.354 (BCF = 2260)
Log BAF Arnot-Gobas method (upper trophic) = 6.733 (BAF = 5.402e+006)
log Kow used: 7.92 (estimated)
Volatilization from Water:
Henry LC: 9.7E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.321E+006 hours (5.503E+004 days)
Half-Life from Model Lake : 1.441E+007 hours (6.003E+005 days)
Removal In Wastewater Treatment:
Total removal: 35.33 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.97 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 0.00646 1.31 1000
Water 1.55 4.32e+003 1000
Soil 48 8.64e+003 1000
Sediment 50.5 3.89e+004 0
Persistence Time: 9.06e+003 hr