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CAS Number: 33123-07-8
SMILES : CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
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) = 5.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.09E-007 (Modified Grain method)
Subcooled liquid VP: 2.36E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3236
log Kow used: 5.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.87603 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.76E-011 atm-m3/mole (4.83E-006 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: 5.195E-009 atm-m3/mole (5.264E-004 Pa-m3/mole)
VP: 3.82E-009 mm Hg (source: MPBPVP)
WS: 0.324 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.59 (KowWin est)
Log Kaw used: -8.711 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3658
Biowin2 (Non-Linear Model) : 0.0198
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7650 (weeks )
Biowin4 (Primary Survey Model) : 3.8295 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4568
Biowin6 (MITI Non-Linear Model): 0.1056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3873
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): 3.15E-005 Pa (2.36E-007 mm Hg)
Log Koa (Koawin est ): 14.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0953
Octanol/air (Koa) model: 49.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.775
Mackay model : 0.884
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.2336 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.293 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.83 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.833E+004 L/kg (MCI method)
Log Koc: 4.766 (MCI method)
Koc : 1769 L/kg (Kow method)
Log Koc: 3.248 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7202 days (HL = 52.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.968 (BCF = 9300)
Log BAF Arnot-Gobas method (upper trophic) = 5.125 (BAF = 1.332e+005)
log Kow used: 5.59 (estimated)
Volatilization from Water:
Henry LC: 4.76E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.249E+007 hours (9.373E+005 days)
Half-Life from Model Lake : 2.454E+008 hours (1.022E+007 days)
Removal In Wastewater Treatment:
Total removal: 89.31 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.56 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 0.00389 1.43 1000
Water 12 360 1000
Soil 69.3 720 1000
Sediment 18.7 3.24e+003 0
Persistence Time: 926 hr