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CAS Number: 151466-74-9
SMILES : CC(=O)C1(C=C(c2c1ccc(c2)OC)OC)O
CHEM :
MOL FOR: C13 H14 O4
MOL WT : 234.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.78E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000104 (Modified Grain method)
Subcooled liquid VP: 7.18E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000958 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3660
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8668.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Benzyl Alcohols
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.15E-010 atm-m3/mole (9.27E-005 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: 6.552E-011 atm-m3/mole (6.639E-006 Pa-m3/mole)
VP: 7.78E-007 mm Hg (source: MPBPVP)
WS: 3.66E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -7.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.077
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2435
Biowin2 (Non-Linear Model) : 0.0247
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3801 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4015 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4294
Biowin6 (MITI Non-Linear Model): 0.2072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5678
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): 0.000957 Pa (7.18E-006 mm Hg)
Log Koa (Koawin est ): 9.077
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00313
Octanol/air (Koa) model: 0.000293
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.102
Mackay model : 0.2
Octanol/air (Koa) model: 0.0229
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.1250 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.923 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.151 (Junge-Pankow, Mackay avg)
0.0229 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 38.66 L/kg (Kow method)
Log Koc: 1.587 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.754 (BCF = 5.674 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4995 days (HL = 0.3166 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.712 (BCF = 5.155)
Log BAF Arnot-Gobas method (upper trophic) = 0.712 (BAF = 5.155)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 9.15E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.793E+005 hours (4.081E+004 days)
Half-Life from Model Lake : 1.068E+007 hours (4.452E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.0105 1.08 1000
Water 36 900 1000
Soil 63.9 1.8e+003 1000
Sediment 0.0861 8.1e+003 0
Persistence Time: 1.05e+003 hr