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CAS Number: 129683-94-9
SMILES : CC(=CCc1c(c2c(c3c1OC(C=C3)(C)C)OC4=C(C2(=O))CC5c6c4c(cc(c6OC5(C)C)O)O
)O)C
CHEM :
MOL FOR: C30 H30 O7
MOL WT : 502.57
------------------------------ 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) = 8.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 661.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.71E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29E-015 (Modified Grain method)
Subcooled liquid VP: 8.04E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002285
log Kow used: 8.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00021025 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-019 atm-m3/mole (1.80E-014 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: 2.810E-014 atm-m3/mole (2.847E-009 Pa-m3/mole)
VP: 9.71E-018 mm Hg (source: MPBPVP)
WS: 0.000229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.27 (KowWin est)
Log Kaw used: -17.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9998
Biowin2 (Non-Linear Model) : 0.9307
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4869 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0069 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2319
Biowin6 (MITI Non-Linear Model): 0.0145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5647
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): 1.07E-012 Pa (8.04E-015 mm Hg)
Log Koa (Koawin est ): 25.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E+006
Octanol/air (Koa) model: 6.28E+012
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 = 391.8239 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.655 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 113.349998 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.559 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 : 6.973E+006 L/kg (MCI method)
Log Koc: 6.843 (MCI method)
Koc : 2.03E+006 L/kg (Kow method)
Log Koc: 6.307 (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 = 2.918 (BCF = 828.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2949 days (HL = 0.05071 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.154 (BCF = 1.426)
Log BAF Arnot-Gobas method (upper trophic) = 0.155 (BAF = 1.428)
log Kow used: 8.27 (estimated)
Volatilization from Water:
Henry LC: 1.78E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.374E+015 hours (3.072E+014 days)
Half-Life from Model Lake : 8.044E+016 hours (3.352E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 3.93e-005 0.177 1000
Water 0.968 4.32e+003 1000
Soil 56.9 8.64e+003 1000
Sediment 42.1 3.89e+004 0
Persistence Time: 1.35e+004 hr