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CAS Number: 35932-36-6
SMILES : CC(C)C(=O)c1c(c(c(cc1O)O)CC=C(C)C)O
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.38E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.51E-007 (Modified Grain method)
Subcooled liquid VP: 2.08E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.651
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1513.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-010 atm-m3/mole (1.11E-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: 6.078E-010 atm-m3/mole (6.158E-005 Pa-m3/mole)
VP: 6.38E-009 mm Hg (source: MPBPVP)
WS: 3.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -8.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0306
Biowin2 (Non-Linear Model) : 0.8914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6869 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4947 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1459
Biowin6 (MITI Non-Linear Model): 0.0571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0885
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): 2.77E-005 Pa (2.08E-007 mm Hg)
Log Koa (Koawin est ): 13.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.108
Octanol/air (Koa) model: 6.12
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.796
Mackay model : 0.896
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 291.0418 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.460 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.846 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5537 L/kg (MCI method)
Log Koc: 3.743 (MCI method)
Koc : 2.597E+004 L/kg (Kow method)
Log Koc: 4.415 (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 = 2.413 (BCF = 258.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6933 days (HL = 0.02026 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.46)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.653E+006 hours (3.606E+005 days)
Half-Life from Model Lake : 9.44E+007 hours (3.933E+006 days)
Removal In Wastewater Treatment:
Total removal: 79.23 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.54 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 0.00365 0.371 1000
Water 12.1 900 1000
Soil 84 1.8e+003 1000
Sediment 3.86 8.1e+003 0
Persistence Time: 1.64e+003 hr