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CAS Number: 28090-12-2
SMILES : CC(=CCOc1ccc(cc1)C(=O))C
CHEM :
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00207 (Modified Grain method)
VP (Pa, 25 deg C) : 0.276 (Modified Grain method)
Subcooled liquid VP: 0.00322 mm Hg (25 deg C, Mod-Grain method)
: 0.429 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.57
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.84 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-006 atm-m3/mole (2.60E-001 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+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: 1.246E-005 atm-m3/mole (1.263E+000 Pa-m3/mole)
VP: 0.00207 mm Hg (source: MPBPVP)
WS: 41.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -3.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0735
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8470 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8421
Biowin6 (MITI Non-Linear Model): 0.8887
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5483
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): 0.429 Pa (0.00322 mm Hg)
Log Koa (Koawin est ): 7.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.99E-006
Octanol/air (Koa) model: 9.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000252
Mackay model : 0.000559
Octanol/air (Koa) model: 0.000746
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.8288 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.099 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000406 (Junge-Pankow, Mackay avg)
0.000746 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.91 L/kg (MCI method)
Log Koc: 1.819 (MCI method)
Koc : 553.4 L/kg (Kow method)
Log Koc: 2.743 (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 = 2.040 (BCF = 109.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5086 days (HL = 3.226 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.504 (BCF = 319.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.505 (BAF = 319.8)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.16 hours
Half-Life from Model Lake : 324.6 hours (13.53 days)
Removal In Wastewater Treatment:
Total removal: 17.38 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.14 percent
Total to Air: 2.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0473 0.495 1000
Water 26.4 900 1000
Soil 73.5 1.8e+003 1000
Sediment 0.133 8.1e+003 0
Persistence Time: 706 hr