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: 21956-56-9
SMILES : COc1cc(cc(c1)C=Cc2ccccc2)OC
CHEM :
MOL FOR: C16 H16 O2
MOL WT : 240.30
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00429 (Modified Grain method)
Subcooled liquid VP: 0.000177 mm Hg (25 deg C, Mod-Grain method)
: 0.0235 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.664
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.64187 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-007 atm-m3/mole (4.39E-002 Pa-m3/mole)
Group Method: 3.22E-005 atm-m3/mole (3.27E+000 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: 3.822E-006 atm-m3/mole (3.872E-001 Pa-m3/mole)
VP: 3.22E-005 mm Hg (source: MPBPVP)
WS: 2.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -4.752 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0251
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6602 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4666
Biowin6 (MITI Non-Linear Model): 0.3298
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3407
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): 0.0236 Pa (0.000177 mm Hg)
Log Koa (Koawin est ): 9.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000127
Octanol/air (Koa) model: 0.000679
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00457
Mackay model : 0.0101
Octanol/air (Koa) model: 0.0515
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 258.0592 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 265.6592 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.842 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00732 (Junge-Pankow, Mackay avg)
0.0515 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6854 L/kg (MCI method)
Log Koc: 3.836 (MCI method)
Koc : 4277 L/kg (Kow method)
Log Koc: 3.631 (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 = 2.759 (BCF = 573.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5084 days (HL = 3.224 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.018 (BCF = 1043)
Log BAF Arnot-Gobas method (upper trophic) = 3.029 (BAF = 1069)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 3.22E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.77 hours (1.24 days)
Half-Life from Model Lake : 454.7 hours (18.95 days)
Removal In Wastewater Treatment:
Total removal: 65.82 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.69 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0342 0.683 1000
Water 14.7 900 1000
Soil 79.4 1.8e+003 1000
Sediment 5.84 8.1e+003 0
Persistence Time: 1.08e+003 hr