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CAS Number: 333333-12-3
SMILES : CC(CC=CC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC45C3C=CC6(C4CCC(C6(
C)C)OC7C(C(C(C(O7)CO)O)O)O)OC5)C)C
CHEM :
MOL FOR: C42 H68 O13
MOL WT : 781.00
------------------------------ 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) = 4.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 923.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.62E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 8.83E-028 (Modified Grain method)
Subcooled liquid VP: 3.39E-026 mm Hg (25 deg C, Mod-Grain method)
: 4.53E-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): 0.003654
log Kow used: 4.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64192 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 : 2.20E-024 atm-m3/mole (2.23E-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: 1.862E-027 atm-m3/mole (1.886E-022 Pa-m3/mole)
VP: 6.62E-030 mm Hg (source: MPBPVP)
WS: 0.00365 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.03 (KowWin est)
Log Kaw used: -22.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1948
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4369 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7872 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5283
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6202
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): 4.52E-024 Pa (3.39E-026 mm Hg)
Log Koa (Koawin est ): 26.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E+017
Octanol/air (Koa) model: 2.92E+013
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 = 284.4134 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 292.0133 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.077 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 26.372 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 967.173 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 725.379 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 1.047E+007 L/kg (MCI method)
Log Koc: 7.020 (MCI method)
Koc : 75.57 L/kg (Kow method)
Log Koc: 1.878 (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 = 2.325 (BCF = 211.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2781 days (HL = 0.5271 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.270 (BCF = 186.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.270 (BAF = 186.3)
log Kow used: 4.03 (estimated)
Volatilization from Water:
Henry LC: 2.2E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.437E+020 hours (3.099E+019 days)
Half-Life from Model Lake : 8.113E+021 hours (3.381E+020 days)
Removal In Wastewater Treatment:
Total removal: 31.45 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 31.12 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 0.00363 0.855 1000
Water 0.733 4.32e+003 1000
Soil 39.7 8.64e+003 1000
Sediment 59.6 3.89e+004 0
Persistence Time: 1.08e+004 hr