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CAS Number: 4071-63-0
SMILES : C12=CC(=O)CCC1(C)CCCC2C
CHEM :
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0138 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85 (Modified Grain method)
Subcooled liquid VP: 0.0247 mm Hg (25 deg C, Mod-Grain method)
: 3.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 117.7
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.82 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.750E-005 atm-m3/mole (2.787E+000 Pa-m3/mole)
VP: 0.0138 mm Hg (source: MPBPVP)
WS: 118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4856
Biowin2 (Non-Linear Model) : 0.1546
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4915
Biowin6 (MITI Non-Linear Model): 0.3951
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5703
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): 3.29 Pa (0.0247 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-007
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.29E-005
Mackay model : 7.29E-005
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9420 E-12 cm3/molecule-sec
Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.206 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.29E-005 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 456.5 L/kg (MCI method)
Log Koc: 2.659 (MCI method)
Koc : 720.3 L/kg (Kow method)
Log Koc: 2.858 (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 = 2.018 (BCF = 104.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2667 days (HL = 1.848 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.412 (BCF = 258.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.412 (BAF = 258.2)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 2.75E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 29.79 hours (1.241 days)
Half-Life from Model Lake : 436.9 hours (18.2 days)
Removal In Wastewater Treatment:
Total removal: 8.42 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.88 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.823 18.4 1000
Water 17.9 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.452 8.1e+003 0
Persistence Time: 980 hr