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CAS Number: 5457-86-3
SMILES : O=C(OCc(ccc(OCO1)c12)c2)Cc(cccc3)c3
CHEM : 1,3-benzodioxol-5-ylmethyl 2-phenylacetate
MOL FOR: C16 H14 O4
MOL WT : 270.29
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000348 (Modified Grain method)
Subcooled liquid VP: 2.82E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00376 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.37
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.45244 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-009 atm-m3/mole (1.35E-004 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: 9.906E-008 atm-m3/mole (1.004E-002 Pa-m3/mole)
VP: 2.61E-006 mm Hg (source: MPBPVP)
WS: 9.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -7.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2396
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5730 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7773 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6163
Biowin6 (MITI Non-Linear Model): 0.6820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5696
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): 0.00376 Pa (2.82E-005 mm Hg)
Log Koa (Koawin est ): 11.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000798
Octanol/air (Koa) model: 0.032
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.028
Mackay model : 0.06
Octanol/air (Koa) model: 0.719
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.4270 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.402 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.044 (Junge-Pankow, Mackay avg)
0.719 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1144 L/kg (MCI method)
Log Koc: 3.058 (MCI method)
Koc : 1262 L/kg (Kow method)
Log Koc: 3.101 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec
Kb Half-Life at pH 8: 11.824 days
Kb Half-Life at pH 7: 118.245 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.208 (BCF = 161.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1748 days (HL = 0.06686 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.448 (BAF = 28.04)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 1.33E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.237E+005 hours (3.016E+004 days)
Half-Life from Model Lake : 7.895E+006 hours (3.29E+005 days)
Removal In Wastewater Treatment:
Total removal: 23.72 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.45 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 0.0097 4.8 1000
Water 12 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.765 8.1e+003 0
Persistence Time: 1.77e+003 hr