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CAS Number: 71617-09-9
SMILES : O=C(OCc1ccccc1OC)CC(C)C
CHEM : (2-methoxyphenyl)methyl 3-methylbutanoate
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00162 (Modified Grain method)
VP (Pa, 25 deg C) : 0.216 (Modified Grain method)
Subcooled liquid VP: 0.00301 mm Hg (25 deg C, Mod-Grain method)
: 0.402 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 30.41
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.995 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-006 atm-m3/mole (1.99E-001 Pa-m3/mole)
Group Method: 4.15E-006 atm-m3/mole (4.21E-001 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: 1.558E-005 atm-m3/mole (1.579E+000 Pa-m3/mole)
VP: 0.00162 mm Hg (source: MPBPVP)
WS: 30.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -4.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9478
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7900 (weeks )
Biowin4 (Primary Survey Model) : 3.8331 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5670
Biowin6 (MITI Non-Linear Model): 0.6505
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4183
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): 0.401 Pa (0.00301 mm Hg)
Log Koa (Koawin est ): 7.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-006
Octanol/air (Koa) model: 1.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00027
Mackay model : 0.000598
Octanol/air (Koa) model: 0.000889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5996 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000434 (Junge-Pankow, Mackay avg)
0.000889 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 399.4 L/kg (MCI method)
Log Koc: 2.601 (MCI method)
Koc : 766.6 L/kg (Kow method)
Log Koc: 2.885 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.643E-002 L/mol-sec
Kb Half-Life at pH 8: 142.162 days
Kb Half-Life at pH 7: 3.892 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.017 (BCF = 104 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9728 days (HL = 0.1065 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.609 (BCF = 40.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.609 (BAF = 40.63)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 4.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 211.9 hours (8.828 days)
Half-Life from Model Lake : 2436 hours (101.5 days)
Removal In Wastewater Treatment:
Total removal: 14.66 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.26 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.77 8.12 1000
Water 25.2 360 1000
Soil 73.6 720 1000
Sediment 0.413 3.24e+003 0
Persistence Time: 458 hr