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CAS Number: 351412-97-0
SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)C=CC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O
CHEM :
MOL FOR: C25 H40 O11
MOL WT : 516.59
------------------------------ 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) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 693.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 302.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.25E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.66E-019 (Modified Grain method)
Subcooled liquid VP: 5.41E-018 mm Hg (25 deg C, Mod-Grain method)
: 7.22E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 144
log Kow used: 0.69 (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 Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.61E-024 atm-m3/mole (9.73E-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: 2.006E-023 atm-m3/mole (2.033E-018 Pa-m3/mole)
VP: 4.25E-021 mm Hg (source: MPBPVP)
WS: 144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (KowWin est)
Log Kaw used: -21.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1125
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7481 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5093
Biowin6 (MITI Non-Linear Model): 0.0020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5668
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): 7.21E-016 Pa (5.41E-018 mm Hg)
Log Koa (Koawin est ): 22.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.16E+009
Octanol/air (Koa) model: 3.06E+009
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 = 269.9068 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 277.5067 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.532 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.751 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 80.919 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 60.241 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 : 116.5 L/kg (MCI method)
Log Koc: 2.066 (MCI method)
Koc : 2.075 L/kg (Kow method)
Log Koc: 0.317 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9538 days (HL = 0.01112 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.021 (BCF = 1.049)
Log BAF Arnot-Gobas method (upper trophic) = 0.021 (BAF = 1.049)
log Kow used: 0.69 (estimated)
Volatilization from Water:
Henry LC: 9.61E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.385E+020 hours (5.77E+018 days)
Half-Life from Model Lake : 1.511E+021 hours (6.294E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 3.04e-005 0.558 1000
Water 16.5 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.124 8.1e+003 0
Persistence Time: 1.63e+003 hr