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CAS Number: 72963-64-5
SMILES : CC(=CCc1c(c(c2c(c1)C=CC(=O)O2)OC)O)C
CHEM :
MOL FOR: C15 H16 O4
MOL WT : 260.29
------------------------------ 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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.41E-006 (Modified Grain method)
Subcooled liquid VP: 7.01E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.35E-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): 37.57
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 126.28 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-010 atm-m3/mole (1.54E-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: 3.017E-010 atm-m3/mole (3.057E-005 Pa-m3/mole)
VP: 3.31E-008 mm Hg (source: MPBPVP)
WS: 37.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -8.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.417
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1002
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6876 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7494 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5133
Biowin6 (MITI Non-Linear Model): 0.3562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5902
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): 9.35E-005 Pa (7.01E-007 mm Hg)
Log Koa (Koawin est ): 11.417
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0321
Octanol/air (Koa) model: 0.0641
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.537
Mackay model : 0.72
Octanol/air (Koa) model: 0.837
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.7583 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.021 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.628 (Junge-Pankow, Mackay avg)
0.837 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1704 L/kg (MCI method)
Log Koc: 3.231 (MCI method)
Koc : 720.8 L/kg (Kow method)
Log Koc: 2.858 (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 = 1.785 (BCF = 60.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3109 days (HL = 0.04887 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.269 (BCF = 18.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.57)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 1.52E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.214E+006 hours (2.589E+005 days)
Half-Life from Model Lake : 6.779E+007 hours (2.825E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 0.00239 0.47 1000
Water 12.2 900 1000
Soil 86.7 1.8e+003 1000
Sediment 1.17 8.1e+003 0
Persistence Time: 1.71e+003 hr