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CAS Number: 20261-38-5
SMILES : CCCCCCCCCCCCCc1c(c(ccc1)O)C(=O)O
CHEM :
MOL FOR: C20 H32 O3
MOL WT : 320.48
------------------------------ 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) = 7.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-007 (Modified Grain method)
Subcooled liquid VP: 6.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.16E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006004
log Kow used: 7.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00090435 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Salicylic Acid-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-007 atm-m3/mole (4.76E-002 Pa-m3/mole)
Group Method: 4.15E-010 atm-m3/mole (4.21E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.726E-008 atm-m3/mole (7.828E-003 Pa-m3/mole)
VP: 1.1E-009 mm Hg (source: MPBPVP)
WS: 0.006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.93 (KowWin est)
Log Kaw used: -4.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0507
Biowin2 (Non-Linear Model) : 0.9854
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8587 (weeks )
Biowin4 (Primary Survey Model) : 3.6333 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7129
Biowin6 (MITI Non-Linear Model): 0.7662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6629
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.16E-006 Pa (6.12E-008 mm Hg)
Log Koa (Koawin est ): 12.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.368
Octanol/air (Koa) model: 1.09
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.9188 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.679 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.949 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.99E+004 L/kg (MCI method)
Log Koc: 4.698 (MCI method)
Koc : 5.116E+004 L/kg (Kow method)
Log Koc: 4.709 (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) = 0.3631 days (HL = 2.308 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.713 (BCF = 51.64)
Log BAF Arnot-Gobas method (upper trophic) = 2.628 (BAF = 424.8)
log Kow used: 7.93 (estimated)
Volatilization from Water:
Henry LC: 4.7E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2232 hours (93 days)
Half-Life from Model Lake : 2.45E+004 hours (1021 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.363 5.36 1000
Water 20.8 360 1000
Soil 73.1 720 1000
Sediment 5.77 3.24e+003 0
Persistence Time: 546 hr