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CAS Number: 147419-93-0
SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=C)CCC=C(C)C)C)O)C6(
C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
CHEM :
MOL FOR: C42 H70 O12
MOL WT : 767.02
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 909.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-027 (Modified Grain method)
Subcooled liquid VP: 1.05E-025 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004932
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2163e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.68E-022 atm-m3/mole (6.77E-017 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: 4.195E-027 atm-m3/mole (4.251E-022 Pa-m3/mole)
VP: 2.05E-029 mm Hg (source: MPBPVP)
WS: 0.00493 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -19.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4729
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9008 (months )
Biowin4 (Primary Survey Model) : 3.1240 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4957
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2963
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): 1.4E-023 Pa (1.05E-025 mm Hg)
Log Koa (Koawin est ): 23.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+017
Octanol/air (Koa) model: 8.79E+010
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 = 323.5261 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.804 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 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 : 3.795E+007 L/kg (MCI method)
Log Koc: 7.579 (MCI method)
Koc : 88.47 L/kg (Kow method)
Log Koc: 1.947 (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 = 2.297 (BCF = 198.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0271 days (HL = 0.9395 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.455 (BCF = 285.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.455 (BAF = 285.4)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 6.68E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.427E+018 hours (1.011E+017 days)
Half-Life from Model Lake : 2.648E+019 hours (1.103E+018 days)
Removal In Wastewater Treatment:
Total removal: 29.61 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.29 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 0.00346 0.349 1000
Water 1.32 1.44e+003 1000
Soil 29.5 2.88e+003 1000
Sediment 69.1 1.3e+004 0
Persistence Time: 4.75e+003 hr