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: 35212-22-7
SMILES : O=C1c3c(OC=C1c2ccccc2)cc(OC(C)C)cc3
CHEM :
MOL FOR: C18 H16 O3
MOL WT : 280.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.8E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.4E-005 (Modified Grain method)
Subcooled liquid VP: 8.45E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00113 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.301
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27682 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-009 atm-m3/mole (3.81E-004 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: 7.695E-008 atm-m3/mole (7.796E-003 Pa-m3/mole)
VP: 4.8E-007 mm Hg (source: MPBPVP)
WS: 2.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -6.812 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.312
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0128
Biowin2 (Non-Linear Model) : 0.9924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4630 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5802 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4085
Biowin6 (MITI Non-Linear Model): 0.2388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1436
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): 0.00113 Pa (8.45E-006 mm Hg)
Log Koa (Koawin est ): 11.312
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00266
Octanol/air (Koa) model: 0.0504
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0877
Mackay model : 0.176
Octanol/air (Koa) model: 0.801
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 242.5836 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.529 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):
0.132 (Junge-Pankow, Mackay avg)
0.801 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2527 L/kg (MCI method)
Log Koc: 3.403 (MCI method)
Koc : 5268 L/kg (Kow method)
Log Koc: 3.722 (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 = 2.049 (BCF = 112.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3753 days (HL = 2.373 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.878 (BCF = 755.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.882 (BAF = 762.7)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 3.77E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.6E+005 hours (1.083E+004 days)
Half-Life from Model Lake : 2.837E+006 hours (1.182E+005 days)
Removal In Wastewater Treatment:
Total removal: 56.03 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 55.51 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 0.0159 0.754 1000
Water 14.2 900 1000
Soil 83.7 1.8e+003 1000
Sediment 2.05 8.1e+003 0
Persistence Time: 1.38e+003 hr