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CAS Number: 78214-33-2
SMILES : CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O
)C)C)O)C)O)C
CHEM :
MOL FOR: C36 H62 O8
MOL WT : 622.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 732.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 321.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39E-020 (Modified Grain method)
Subcooled liquid VP: 2.28E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.04E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004538
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1244.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-015 atm-m3/mole (3.07E-010 Pa-m3/mole)
Group Method: 3.22E-033 atm-m3/mole (3.27E-028 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.878E-020 atm-m3/mole (1.903E-015 Pa-m3/mole)
VP: 1.04E-022 mm Hg (source: MPBPVP)
WS: 0.00454 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (KowWin est)
Log Kaw used: -12.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.057
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3697
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5446 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8096 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4385
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7240
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): 3.04E-017 Pa (2.28E-019 mm Hg)
Log Koa (Koawin est ): 18.057
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E+010
Octanol/air (Koa) model: 2.8E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 210.0741 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.611 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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.724E+006 L/kg (MCI method)
Log Koc: 6.828 (MCI method)
Koc : 588.3 L/kg (Kow method)
Log Koc: 2.770 (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 = 3.066 (BCF = 1163 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4098 days (HL = 2.569 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.984 (BCF = 964.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.004 (BAF = 1010)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 3.03E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.823E+011 hours (2.009E+010 days)
Half-Life from Model Lake : 5.261E+012 hours (2.192E+011 days)
Removal In Wastewater Treatment:
Total removal: 81.93 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.22 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 0.00185 0.42 1000
Water 0.759 4.32e+003 1000
Soil 39.6 8.64e+003 1000
Sediment 59.7 3.89e+004 0
Persistence Time: 1.07e+004 hr