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CAS Number: 25436-90-2
SMILES : O=C(O)C=C(C)CCC2(C1C(C(=CCC1)C)(CCC2C)C)C
CHEM : kolavenic acid
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.47E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.62E-005 (Modified Grain method)
Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00143 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01576
log Kow used: 7.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.033383 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-005 atm-m3/mole (1.02E+000 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: 1.645E-005 atm-m3/mole (1.667E+000 Pa-m3/mole)
VP: 6.47E-007 mm Hg (source: MPBPVP)
WS: 0.0158 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.33 (KowWin est)
Log Kaw used: -3.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3074
Biowin2 (Non-Linear Model) : 0.0160
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4667 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4871 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3398
Biowin6 (MITI Non-Linear Model): 0.0672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5397
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): 0.00143 Pa (1.07E-005 mm Hg)
Log Koa (Koawin est ): 10.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0021
Octanol/air (Koa) model: 0.0128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0706
Mackay model : 0.144
Octanol/air (Koa) model: 0.506
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.1038 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.964 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
0.107 (Junge-Pankow, Mackay avg)
0.506 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.955E+004 L/kg (MCI method)
Log Koc: 4.291 (MCI method)
Koc : 1.622E+004 L/kg (Kow method)
Log Koc: 4.210 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2481 days (HL = 177.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.700 (BCF = 5013)
Log BAF Arnot-Gobas method (upper trophic) = 6.742 (BAF = 5.519e+006)
log Kow used: 7.33 (estimated)
Volatilization from Water:
Henry LC: 1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 103.9 hours (4.331 days)
Half-Life from Model Lake : 1280 hours (53.34 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 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 0.0401 0.947 1000
Water 15.6 900 1000
Soil 75.8 1.8e+003 1000
Sediment 8.6 8.1e+003 0
Persistence Time: 1.14e+003 hr