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CAS Number: 27113-23-1
SMILES : CCCCCCCCCC(=O)CCc1cc(c(cc1)O)OC
CHEM : 1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
MOL FOR: C19 H30 O3
MOL WT : 306.45
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.19E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.25E-006 (Modified Grain method)
Subcooled liquid VP: 1.15E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000154 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.379
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0182 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-010 atm-m3/mole (3.20E-005 Pa-m3/mole)
Group Method: 1.86E-009 atm-m3/mole (1.88E-004 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: 6.586E-008 atm-m3/mole (6.673E-003 Pa-m3/mole)
VP: 6.19E-008 mm Hg (source: MPBPVP)
WS: 0.379 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -7.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.130
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0193
Biowin2 (Non-Linear Model) : 0.9777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7212 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7007 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5922
Biowin6 (MITI Non-Linear Model): 0.6139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0519
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): 0.000153 Pa (1.15E-006 mm Hg)
Log Koa (Koawin est ): 13.130
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0196
Octanol/air (Koa) model: 3.31
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.414
Mackay model : 0.61
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.9830 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.293 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.512 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.805E+004 L/kg (MCI method)
Log Koc: 4.256 (MCI method)
Koc : 1.745E+004 L/kg (Kow method)
Log Koc: 4.242 (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 = 1.748 (BCF = 56.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4804 days (HL = 0.3308 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.133 (BCF = 135.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.133 (BAF = 135.9)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 1.86E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.51E+005 hours (2.296E+004 days)
Half-Life from Model Lake : 6.011E+006 hours (2.505E+005 days)
Removal In Wastewater Treatment:
Total removal: 83.98 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.26 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 0.0198 4.59 1000
Water 10.2 900 1000
Soil 79.3 1.8e+003 1000
Sediment 10.5 8.1e+003 0
Persistence Time: 1.89e+003 hr