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CAS Number: 23513-08-8
SMILES : CCCCCCCC(CC(=O)CCc1cc(c(cc1)O)OC)O
CHEM : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
MOL FOR: C19 H30 O4
MOL WT : 322.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.71E-008 (Modified Grain method)
Subcooled liquid VP: 1.25E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.66E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.32
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-014 atm-m3/mole (1.17E-009 Pa-m3/mole)
Group Method: 3.54E-014 atm-m3/mole (3.58E-009 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: 7.371E-012 atm-m3/mole (7.468E-007 Pa-m3/mole)
VP: 3.53E-010 mm Hg (source: MPBPVP)
WS: 20.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -12.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1704
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8458 (weeks )
Biowin4 (Primary Survey Model) : 3.8071 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6056
Biowin6 (MITI Non-Linear Model): 0.6169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0072
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): 1.67E-006 Pa (1.25E-008 mm Hg)
Log Koa (Koawin est ): 16.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8
Octanol/air (Koa) model: 2.62E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.2142 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1393 L/kg (MCI method)
Log Koc: 3.144 (MCI method)
Koc : 951.9 L/kg (Kow method)
Log Koc: 2.979 (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 v3.00):
Log BCF from regression-based method = 1.852 (BCF = 71.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2712 days (HL = 0.05355 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.351 (BCF = 22.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.351 (BAF = 22.42)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 3.54E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.97E+010 hours (1.237E+009 days)
Half-Life from Model Lake : 3.24E+011 hours (1.35E+010 days)
Removal In Wastewater Treatment:
Total removal: 18.44 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 5.29e-005 3.05 1000
Water 16.1 360 1000
Soil 83.1 720 1000
Sediment 0.762 3.24e+003 0
Persistence Time: 785 hr