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CAS Number: 68844-96-2
SMILES : O=C(OC(CCc(ccc(OCO1)c12)c2)C)C
CHEM : 1,3-Benzodioxole-5-propanol, a-methyl-, acetate
MOL FOR: C13 H16 O4
MOL WT : 236.27
------------------------------ 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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000169 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0225 (Modified Grain method)
Subcooled liquid VP: 0.000677 mm Hg (25 deg C, Mod-Grain method)
: 0.0902 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 26.55
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4193 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.85E-008 atm-m3/mole (3.90E-003 Pa-m3/mole)
Group Method: 1.44E-004 atm-m3/mole (1.46E+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: 1.979E-006 atm-m3/mole (2.005E-001 Pa-m3/mole)
VP: 0.000169 mm Hg (source: MPBPVP)
WS: 26.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -5.803 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1277
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6262 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8215 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7317
Biowin6 (MITI Non-Linear Model): 0.8372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5369
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): 0.0903 Pa (0.000677 mm Hg)
Log Koa (Koawin est ): 9.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E-005
Octanol/air (Koa) model: 0.000541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0012
Mackay model : 0.00265
Octanol/air (Koa) model: 0.0415
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.9981 E-12 cm3/molecule-sec
Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.334 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00193 (Junge-Pankow, Mackay avg)
0.0415 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 155.7 L/kg (MCI method)
Log Koc: 2.192 (MCI method)
Koc : 850 L/kg (Kow method)
Log Koc: 2.929 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.004 (BCF = 101 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8236 days (HL = 0.1501 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.27)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.818 hours
Half-Life from Model Lake : 214.2 hours (8.924 days)
Removal In Wastewater Treatment:
Total removal: 19.36 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.36 percent
Total to Air: 5.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.497 4.67 1000
Water 19.7 900 1000
Soil 79.6 1.8e+003 1000
Sediment 0.187 8.1e+003 0
Persistence Time: 693 hr