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: 117568-33-9
SMILES : CC(=C)C1Cc2c(ccc(c2CC1(C)C=C)O)OC
CHEM :
MOL FOR: C17 H22 O2
MOL WT : 258.36
------------------------------ 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) = 6.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000541 (Modified Grain method)
Subcooled liquid VP: 3.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00479 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4954
log Kow used: 6.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8508 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-007 atm-m3/mole (1.14E-002 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: 2.786E-006 atm-m3/mole (2.823E-001 Pa-m3/mole)
VP: 4.06E-006 mm Hg (source: MPBPVP)
WS: 0.495 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.10 (KowWin est)
Log Kaw used: -5.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7977
Biowin2 (Non-Linear Model) : 0.8730
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2647 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3013 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2202
Biowin6 (MITI Non-Linear Model): 0.0654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2407
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): 0.00479 Pa (3.59E-005 mm Hg)
Log Koa (Koawin est ): 11.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000627
Octanol/air (Koa) model: 0.0668
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0221
Mackay model : 0.0477
Octanol/air (Koa) model: 0.842
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.4786 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.749 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0349 (Junge-Pankow, Mackay avg)
0.842 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.997E+004 L/kg (MCI method)
Log Koc: 4.477 (MCI method)
Koc : 3.326E+004 L/kg (Kow method)
Log Koc: 4.522 (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 = 3.694 (BCF = 4944 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3635 days (HL = 2.31 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.875 (BCF = 749.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.000 (BAF = 999.6)
log Kow used: 6.10 (estimated)
Volatilization from Water:
Henry LC: 1.13E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8330 hours (347.1 days)
Half-Life from Model Lake : 9.101E+004 hours (3792 days)
Removal In Wastewater Treatment:
Total removal: 92.54 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.77 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 0.0465 1.39 1000
Water 12.8 900 1000
Soil 66.6 1.8e+003 1000
Sediment 20.6 8.1e+003 0
Persistence Time: 1.35e+003 hr