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CAS Number: 33943-26-9
SMILES : CCCc1ccc(c(c1)OC)OC(=O)C
CHEM : Phenol, 2-methoxy-4-propyl-, acetate
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00194 (Modified Grain method)
VP (Pa, 25 deg C) : 0.259 (Modified Grain method)
Subcooled liquid VP: 0.00416 mm Hg (25 deg C, Mod-Grain method)
: 0.554 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 73.37
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-006 atm-m3/mole (7.56E-001 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: 7.246E-006 atm-m3/mole (7.342E-001 Pa-m3/mole)
VP: 0.00194 mm Hg (source: MPBPVP)
WS: 73.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0092
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7462 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7848 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6511
Biowin6 (MITI Non-Linear Model): 0.7322
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5651
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): 0.555 Pa (0.00416 mm Hg)
Log Koa (Koawin est ): 6.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.41E-006
Octanol/air (Koa) model: 1.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000195
Mackay model : 0.000433
Octanol/air (Koa) model: 0.000102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5849 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.014 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000314 (Junge-Pankow, Mackay avg)
0.000102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.4 L/kg (MCI method)
Log Koc: 2.361 (MCI method)
Koc : 484.7 L/kg (Kow method)
Log Koc: 2.685 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.480E-001 L/mol-sec
Kb Half-Life at pH 8: 9.460 days
Kb Half-Life at pH 7: 94.598 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.778 (BCF = 60.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9450 days (HL = 0.1135 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.566 (BCF = 36.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.566 (BAF = 36.84)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 7.46E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 114.7 hours (4.781 days)
Half-Life from Model Lake : 1373 hours (57.19 days)
Removal In Wastewater Treatment:
Total removal: 8.17 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.64 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.296 6.03 1000
Water 20.7 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.275 8.1e+003 0
Persistence Time: 961 hr