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: 65349-37-3
SMILES : Cc1c(cc(c(c1O)C(=O)CCc2ccccc2)OC)OC
CHEM :
MOL FOR: C18 H20 O4
MOL WT : 300.36
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-006 (Modified Grain method)
Subcooled liquid VP: 4.62E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.16E-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): 3.169
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.776 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.32E-010 atm-m3/mole (5.39E-005 Pa-m3/mole)
Group Method: 2.81E-011 atm-m3/mole (2.85E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.858E-009 atm-m3/mole (1.883E-004 Pa-m3/mole)
VP: 1.49E-008 mm Hg (source: MPBPVP)
WS: 3.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -7.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2284
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4539 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4763
Biowin6 (MITI Non-Linear Model): 0.3087
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1002
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): 6.16E-005 Pa (4.62E-007 mm Hg)
Log Koa (Koawin est ): 12.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0487
Octanol/air (Koa) model: 0.857
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.638
Mackay model : 0.796
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.4394 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.622 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.717 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3395 L/kg (MCI method)
Log Koc: 3.531 (MCI method)
Koc : 1.255E+004 L/kg (Kow method)
Log Koc: 4.099 (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 = 2.301 (BCF = 199.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0131 days (HL = 0.09704 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.618 (BCF = 41.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.618 (BAF = 41.45)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 5.32E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.907E+006 hours (7.947E+004 days)
Half-Life from Model Lake : 2.081E+007 hours (8.67E+005 days)
Removal In Wastewater Treatment:
Total removal: 73.54 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.89 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 0.0101 1.24 1000
Water 12.2 900 1000
Soil 85.4 1.8e+003 1000
Sediment 2.37 8.1e+003 0
Persistence Time: 1.65e+003 hr