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CAS Number: 2222-07-3
SMILES : C12C3(C)C(=O)CC4(C)C(C(O)(C)CC(=O)C=C(C)CO)C(O)CC4(C)C3CC=C1C(C)(C)C(
=O)C(O)=C2
CHEM :
MOL FOR: C30 H42 O7
MOL WT : 514.66
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 673.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.69E-018 (Modified Grain method)
Subcooled liquid VP: 2.68E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.58E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.488
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4568 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 : 9.35E-015 atm-m3/mole (9.47E-010 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: 3.418E-021 atm-m3/mole (3.463E-016 Pa-m3/mole)
VP: 2.77E-020 mm Hg (source: MPBPVP)
WS: 5.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -12.418 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0796
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4137 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6597 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5850
Biowin6 (MITI Non-Linear Model): 0.0279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5403
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): 3.57E-015 Pa (2.68E-017 mm Hg)
Log Koa (Koawin est ): 14.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E+008
Octanol/air (Koa) model: 151
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 = 288.0293 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.737 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.924999 E-17 cm3/molecule-sec
Half-Life = 0.072 Days (at 7E11 mol/cm3)
Half-Life = 1.727 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 : 3.178E+004 L/kg (MCI method)
Log Koc: 4.502 (MCI method)
Koc : 63.73 L/kg (Kow method)
Log Koc: 1.804 (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 = 1.229 (BCF = 16.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0838 days (HL = 0.08246 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.123 (BCF = 13.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.123 (BAF = 13.28)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 9.35E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.421E+011 hours (5.919E+009 days)
Half-Life from Model Lake : 1.55E+012 hours (6.457E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 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 0.00501 0.588 1000
Water 4.72 4.32e+003 1000
Soil 77.3 8.64e+003 1000
Sediment 17.9 3.89e+004 0
Persistence Time: 5.46e+003 hr