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CAS Number: 103904-73-0
SMILES : C=CCC=CCC=CCCCCCCCc1c(c(ccc1)O)C(=O)O
CHEM :
MOL FOR: C22 H30 O3
MOL WT : 342.48
------------------------------ 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) = 8.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6E-008 (Modified Grain method)
Subcooled liquid VP: 9.7E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-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): 0.001959
log Kow used: 8.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00041268 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.77E-007 atm-m3/mole (4.83E-002 Pa-m3/mole)
Group Method: 1.81E-011 atm-m3/mole (1.84E-006 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: 2.760E-008 atm-m3/mole (2.797E-003 Pa-m3/mole)
VP: 1.2E-010 mm Hg (source: MPBPVP)
WS: 0.00196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.34 (KowWin est)
Log Kaw used: -4.710 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9318
Biowin2 (Non-Linear Model) : 0.8863
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5117 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3325 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5421
Biowin6 (MITI Non-Linear Model): 0.3643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4676
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): 1.29E-006 Pa (9.7E-009 mm Hg)
Log Koa (Koawin est ): 13.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32
Octanol/air (Koa) model: 2.75
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.988
Mackay model : 0.995
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.6543 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.8543 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.200001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.668 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.657E+005 L/kg (MCI method)
Log Koc: 5.219 (MCI method)
Koc : 8.623E+004 L/kg (Kow method)
Log Koc: 4.936 (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) = 0.7746 days (HL = 5.952 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.718 (BCF = 52.28)
Log BAF Arnot-Gobas method (upper trophic) = 3.443 (BAF = 2774)
log Kow used: 8.34 (estimated)
Volatilization from Water:
Henry LC: 4.77E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2273 hours (94.72 days)
Half-Life from Model Lake : 2.496E+004 hours (1040 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0226 0.589 1000
Water 14.9 900 1000
Soil 73 1.8e+003 1000
Sediment 12.1 8.1e+003 0
Persistence Time: 1.21e+003 hr