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CAS Number: 3877-86-9
SMILES : CC12CC(C(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C(C)(C(=O)C=CC(C)(
C)O)O)O
CHEM :
MOL FOR: C30 H44 O7
MOL WT : 516.68
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 639.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 277.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.38E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 8.5E-017 (Modified Grain method)
Subcooled liquid VP: 3.93E-016 mm Hg (25 deg C, Mod-Grain method)
: 5.23E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.08
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 128.71 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.08E-012 atm-m3/mole (9.20E-007 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: 8.538E-020 atm-m3/mole (8.651E-015 Pa-m3/mole)
VP: 6.38E-019 mm Hg (source: MPBPVP)
WS: 5.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -9.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2641
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0372 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3739 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4192
Biowin6 (MITI Non-Linear Model): 0.0070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2194
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): 5.24E-014 Pa (3.93E-016 mm Hg)
Log Koa (Koawin est ): 11.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73E+007
Octanol/air (Koa) model: 0.162
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.928
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 190.0218 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.8618 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.928 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.439E+004 L/kg (MCI method)
Log Koc: 4.387 (MCI method)
Koc : 65.37 L/kg (Kow method)
Log Koc: 1.815 (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 = 1.245 (BCF = 17.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0128 days (HL = 0.09709 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.170 (BCF = 14.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.170 (BAF = 14.81)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 9.08E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.466E+008 hours (6.107E+006 days)
Half-Life from Model Lake : 1.599E+009 hours (6.662E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 0.00845 0.988 1000
Water 4.98 4.32e+003 1000
Soil 80.4 8.64e+003 1000
Sediment 14.6 3.89e+004 0
Persistence Time: 5.32e+003 hr