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CAS Number: 23971-42-8
SMILES : O=C2Oc1c(c(OC)ccc1C=C2)CC3OC3(C)C
CHEM :
MOL FOR: C15 H16 O4
MOL WT : 260.29
------------------------------ 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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000177 (Modified Grain method)
Subcooled liquid VP: 1.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 137.2
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.119 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-009 atm-m3/mole (1.76E-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: 3.320E-009 atm-m3/mole (3.364E-004 Pa-m3/mole)
VP: 1.33E-006 mm Hg (source: MPBPVP)
WS: 137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -7.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4531
Biowin2 (Non-Linear Model) : 0.7436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4104 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5466 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5326
Biowin6 (MITI Non-Linear Model): 0.3044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0645
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): 0.00228 Pa (1.71E-005 mm Hg)
Log Koa (Koawin est ): 9.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00132
Octanol/air (Koa) model: 0.00123
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0454
Mackay model : 0.0952
Octanol/air (Koa) model: 0.0896
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.6320 E-12 cm3/molecule-sec
Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.159 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.0703 (Junge-Pankow, Mackay avg)
0.0896 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 281 L/kg (MCI method)
Log Koc: 2.449 (MCI method)
Koc : 171.9 L/kg (Kow method)
Log Koc: 2.235 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.943E-001 L/mol-sec
Ka Half-Life at pH 7: 272.604 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.351 (BCF = 22.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1821 days (HL = 0.06575 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.171 (BCF = 14.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.171 (BAF = 14.82)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 1.73E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.46E+005 hours (2.275E+004 days)
Half-Life from Model Lake : 5.957E+006 hours (2.482E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 0.0132 4.26 1000
Water 14 900 1000
Soil 85.7 1.8e+003 1000
Sediment 0.224 8.1e+003 0
Persistence Time: 1.66e+003 hr