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CAS Number: 1244-58-2
SMILES : CCCCCc1cc(c(c(c1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
CHEM :
MOL FOR: C22 H30 O4
MOL WT : 358.48
------------------------------ 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) = 7.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 510.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.43E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.24E-010 (Modified Grain method)
Subcooled liquid VP: 2.77E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.69E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003158
log Kow used: 7.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00085501 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Salicylic Acid-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.88E-011 atm-m3/mole (2.92E-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: 3.629E-010 atm-m3/mole (3.678E-005 Pa-m3/mole)
VP: 2.43E-012 mm Hg (source: MPBPVP)
WS: 0.00316 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.99 (KowWin est)
Log Kaw used: -8.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.919
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2031
Biowin2 (Non-Linear Model) : 0.9943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7562 (weeks )
Biowin4 (Primary Survey Model) : 3.5497 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3138
Biowin6 (MITI Non-Linear Model): 0.0857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0649
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): 3.69E-008 Pa (2.77E-010 mm Hg)
Log Koa (Koawin est ): 16.919
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 81.2
Octanol/air (Koa) model: 2.04E+004
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 = 352.5461 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.844 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
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 : 1.512E+005 L/kg (MCI method)
Log Koc: 5.180 (MCI method)
Koc : 8.108E+004 L/kg (Kow method)
Log Koc: 4.909 (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) = -0.2079 days (HL = 0.6195 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.113 (BCF = 12.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.303 (BAF = 20.11)
log Kow used: 7.99 (estimated)
Volatilization from Water:
Henry LC: 2.88E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.849E+007 hours (1.604E+006 days)
Half-Life from Model Lake : 4.199E+008 hours (1.75E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.029 0.336 1000
Water 20 360 1000
Soil 65.4 720 1000
Sediment 14.6 3.24e+003 0
Persistence Time: 540 hr