This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 73815-20-0
SMILES : CC(C)(C=C)c1cc(c(c2c1C=CC(=O)O2)O)OC
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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.75E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-005 (Modified Grain method)
Subcooled liquid VP: 1.54E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000205 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 44.73
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88.453 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-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: 6.700E-010 atm-m3/mole (6.788E-005 Pa-m3/mole)
VP: 8.75E-008 mm Hg (source: MPBPVP)
WS: 44.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -8.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8616
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5503 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6645 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6490
Biowin6 (MITI Non-Linear Model): 0.4972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2307
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): 0.000205 Pa (1.54E-006 mm Hg)
Log Koa (Koawin est ): 11.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0146
Octanol/air (Koa) model: 0.0726
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.345
Mackay model : 0.539
Octanol/air (Koa) model: 0.853
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.5084 E-12 cm3/molecule-sec
Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.820 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.442 (Junge-Pankow, Mackay avg)
0.853 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1472 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 642.7 L/kg (Kow method)
Log Koc: 2.808 (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 = 1.727 (BCF = 53.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2805 days (HL = 0.05242 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.280 (BCF = 19.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.280 (BAF = 19.06)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.666E+006 hours (3.611E+005 days)
Half-Life from Model Lake : 9.454E+007 hours (3.939E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.85 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 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 0.0013 2.8 1000
Water 11.6 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.957 8.1e+003 0
Persistence Time: 1.83e+003 hr