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CAS Number: 155748-76-8
SMILES : CC1CCC(=O)c2c1ccc(c2)C
CHEM :
MOL FOR: C12 H14 O1
MOL WT : 174.24
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00193 (Modified Grain method)
VP (Pa, 25 deg C) : 0.257 (Modified Grain method)
Subcooled liquid VP: 0.00495 mm Hg (25 deg C, Mod-Grain method)
: 0.66 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.04
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 107.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.28E-006 atm-m3/mole (9.41E-001 Pa-m3/mole)
Group Method: 3.08E-006 atm-m3/mole (3.12E-001 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: 8.342E-006 atm-m3/mole (8.453E-001 Pa-m3/mole)
VP: 0.00193 mm Hg (source: MPBPVP)
WS: 53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -3.421 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.981
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7808
Biowin2 (Non-Linear Model) : 0.7748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6419 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4077
Biowin6 (MITI Non-Linear Model): 0.4382
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6148
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): 0.66 Pa (0.00495 mm Hg)
Log Koa (Koawin est ): 6.981
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.55E-006
Octanol/air (Koa) model: 2.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000164
Mackay model : 0.000364
Octanol/air (Koa) model: 0.000188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2009 E-12 cm3/molecule-sec
Half-Life = 0.810 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.723 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000264 (Junge-Pankow, Mackay avg)
0.000188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 493.4 L/kg (MCI method)
Log Koc: 2.693 (MCI method)
Koc : 1230 L/kg (Kow method)
Log Koc: 3.090 (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 = 1.434 (BCF = 27.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0441 days (HL = 1.107 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.325 (BCF = 211.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.325 (BAF = 211.4)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 252.3 hours (10.51 days)
Half-Life from Model Lake : 2863 hours (119.3 days)
Removal In Wastewater Treatment:
Total removal: 14.61 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.26 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.706 19.4 1000
Water 19 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.518 8.1e+003 0
Persistence Time: 1.04e+003 hr