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CAS Number: 123617-34-5
SMILES : CC(=CC1CC(C2CCC3(C2C(O1)CC4C3CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O
)C)C)(C)OC7C(C(C(C(O7)CO)O)O)O)C
CHEM :
MOL FOR: C41 H68 O13
MOL WT : 768.99
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 923.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.38E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 8.5E-028 (Modified Grain method)
Subcooled liquid VP: 3.27E-026 mm Hg (25 deg C, Mod-Grain method)
: 4.36E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09964
log Kow used: 2.44 (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:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-024 atm-m3/mole (2.25E-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: 6.479E-029 atm-m3/mole (6.565E-024 Pa-m3/mole)
VP: 6.38E-030 mm Hg (source: MPBPVP)
WS: 0.0996 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -22.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.482
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8212
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8877 (months )
Biowin4 (Primary Survey Model) : 3.1114 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4810
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5535
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): 4.36E-024 Pa (3.27E-026 mm Hg)
Log Koa (Koawin est ): 24.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E+017
Octanol/air (Koa) model: 7.45E+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 = 295.3618 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.073 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 : 6.233E+006 L/kg (MCI method)
Log Koc: 6.795 (MCI method)
Koc : 9.974 L/kg (Kow method)
Log Koc: 0.999 (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 = 1.278 (BCF = 18.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1209 days (HL = 0.757 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.434 (BCF = 27.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.434 (BAF = 27.18)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 2.22E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.313E+020 hours (3.047E+019 days)
Half-Life from Model Lake : 7.978E+021 hours (3.324E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.00371 0.368 1000
Water 1.42 1.44e+003 1000
Soil 30 2.88e+003 1000
Sediment 68.6 1.3e+004 0
Persistence Time: 4.68e+003 hr