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CAS Number: 26472-41-3
SMILES : CC(C)CC(=O)C1=C(C(=C(C(C1(=O))(CC=C(C)C)O)O)CC=C(C)C)O
CHEM :
MOL FOR: C21 H30 O5
MOL WT : 362.47
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56E-012 (Modified Grain method)
Subcooled liquid VP: 1.74E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.32E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.092
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.059443 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 : 4.83E-009 atm-m3/mole (4.90E-004 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: 2.667E-015 atm-m3/mole (2.703E-010 Pa-m3/mole)
VP: 1.17E-014 mm Hg (source: MPBPVP)
WS: 2.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -6.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7222
Biowin2 (Non-Linear Model) : 0.0736
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4610 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3858 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3716
Biowin6 (MITI Non-Linear Model): 0.0757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7288
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): 2.32E-010 Pa (1.74E-012 mm Hg)
Log Koa (Koawin est ): 11.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+004
Octanol/air (Koa) model: 0.0462
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.787
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 471.6028 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.330 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 91.264999 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.082 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.787 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.38 L/kg (MCI method)
Log Koc: 1.916 (MCI method)
Koc : 1050 L/kg (Kow method)
Log Koc: 3.021 (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 = 2.685 (BCF = 483.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2929 days (HL = 0.5095 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.310 (BAF = 204.4)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 4.83E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.308E+005 hours (9616 days)
Half-Life from Model Lake : 2.518E+006 hours (1.049E+005 days)
Removal In Wastewater Treatment:
Total removal: 59.66 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.11 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 0.0102 0.194 1000
Water 25.4 900 1000
Soil 74.5 1.8e+003 1000
Sediment 0.148 8.1e+003 0
Persistence Time: 908 hr