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CAS Number: 69987-14-0
SMILES : CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C
(C(C(O5)CO)O)O)O)O
CHEM :
MOL FOR: C36 H62 O10
MOL WT : 654.89
------------------------------ 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) = 2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 802.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-023 (Modified Grain method)
Subcooled liquid VP: 7.58E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.014
log Kow used: 2.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3093e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-018 atm-m3/mole (3.48E-013 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: 1.258E-025 atm-m3/mole (1.274E-020 Pa-m3/mole)
VP: 1.48E-025 mm Hg (source: MPBPVP)
WS: 1.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (KowWin est)
Log Kaw used: -15.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0912
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9538 (months )
Biowin4 (Primary Survey Model) : 3.1518 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7745
Biowin6 (MITI Non-Linear Model): 0.0049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3261
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): 1.01E-019 Pa (7.58E-022 mm Hg)
Log Koa (Koawin est ): 18.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E+013
Octanol/air (Koa) model: 2.47E+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 = 183.6136 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.699 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
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 : 1.852E+007 L/kg (MCI method)
Log Koc: 7.268 (MCI method)
Koc : 12.89 L/kg (Kow method)
Log Koc: 1.110 (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 = 1.087 (BCF = 12.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1995 days (HL = 0.06317 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.937 (BCF = 8.658)
Log BAF Arnot-Gobas method (upper trophic) = 0.937 (BAF = 8.658)
log Kow used: 2.15 (estimated)
Volatilization from Water:
Henry LC: 3.43E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.368E+014 hours (1.82E+013 days)
Half-Life from Model Lake : 4.765E+015 hours (1.986E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.31 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 0.0123 1.32 1000
Water 1.33 1.44e+003 1000
Soil 30.2 2.88e+003 1000
Sediment 68.4 1.3e+004 0
Persistence Time: 4.8e+003 hr