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CAS Number: 130252-62-9
SMILES : CC(C)C1=CC2(CCC3C(C2CC1(=O))(CCCC3(C)C(=O)O)C)O
CHEM :
MOL FOR: C20 H30 O4
MOL WT : 334.46
------------------------------ 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 451.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.89E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-008 (Modified Grain method)
Subcooled liquid VP: 5.32E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.09E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 97.1
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.336 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.95E-014 atm-m3/mole (6.03E-009 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: 4.482E-013 atm-m3/mole (4.542E-008 Pa-m3/mole)
VP: 9.89E-011 mm Hg (source: MPBPVP)
WS: 97.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -11.614 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1160
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1658 (months )
Biowin4 (Primary Survey Model) : 3.2682 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3193
Biowin6 (MITI Non-Linear Model): 0.0574
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5706
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): 7.09E-007 Pa (5.32E-009 mm Hg)
Log Koa (Koawin est ): 14.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23
Octanol/air (Koa) model: 192
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.3320 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.977 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 192.9 L/kg (MCI method)
Log Koc: 2.285 (MCI method)
Koc : 56.77 L/kg (Kow method)
Log Koc: 1.754 (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) = 0.0575 days (HL = 1.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.154 (BAF = 142.4)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 5.95E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.8E+010 hours (7.498E+008 days)
Half-Life from Model Lake : 1.963E+011 hours (8.18E+009 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 6.9e-005 1.81 1000
Water 12.9 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.156 1.3e+004 0
Persistence Time: 2.5e+003 hr