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CAS Number: 52286-58-5
SMILES : CCC(=CCCC(C)(C1CCC2(C1C(CC3C2CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)
O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C
CHEM :
MOL FOR: C42 H72 O14
MOL WT : 801.03
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 985.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 4.43E-030 (Modified Grain method)
Subcooled liquid VP: 1.7E-028 mm Hg (25 deg C, Mod-Grain method)
: 2.27E-026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1125
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-024 atm-m3/mole (1.03E-019 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: 9.369E-030 atm-m3/mole (9.493E-025 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -22.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.510
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3304
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9856 (months )
Biowin4 (Primary Survey Model) : 3.2044 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6542
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8455
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): 2.27E-026 Pa (1.7E-028 mm Hg)
Log Koa (Koawin est ): 24.510
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+020
Octanol/air (Koa) model: 7.94E+011
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 = 293.0086 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.283 Min
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 : 1.318E+008 L/kg (MCI method)
Log Koc: 8.120 (MCI method)
Koc : 8.279 L/kg (Kow method)
Log Koc: 0.918 (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 = 1.071 (BCF = 11.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1287 days (HL = 0.07435 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.951 (BCF = 8.923)
Log BAF Arnot-Gobas method (upper trophic) = 0.951 (BAF = 8.923)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 1.02E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.625E+021 hours (6.769E+019 days)
Half-Life from Model Lake : 1.772E+022 hours (7.384E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 0.00366 0.37 1000
Water 1.3 1.44e+003 1000
Soil 29.5 2.88e+003 1000
Sediment 69.2 1.3e+004 0
Persistence Time: 4.76e+003 hr