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CAS Number: 39900-11-3
SMILES : C1(C)=CCCC(C)(C)C1C(=O)CC(=O)C
CHEM :
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0027 (Modified Grain method)
VP (Pa, 25 deg C) : 0.36 (Modified Grain method)
Subcooled liquid VP: 0.00717 mm Hg (25 deg C, Mod-Grain method)
: 0.956 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.69
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2303.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Diketones
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-007 atm-m3/mole (1.49E-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: 1.913E-005 atm-m3/mole (1.938E+000 Pa-m3/mole)
VP: 0.0027 mm Hg (source: MPBPVP)
WS: 38.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -5.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4781
Biowin2 (Non-Linear Model) : 0.0705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4818 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3493 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5047
Biowin6 (MITI Non-Linear Model): 0.3676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8483
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): 0.956 Pa (0.00717 mm Hg)
Log Koa (Koawin est ): 8.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-006
Octanol/air (Koa) model: 0.000138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000113
Mackay model : 0.000251
Octanol/air (Koa) model: 0.0109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.3495 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.390 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):
0.000182 (Junge-Pankow, Mackay avg)
0.0109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.1 L/kg (MCI method)
Log Koc: 1.909 (MCI method)
Koc : 1857 L/kg (Kow method)
Log Koc: 3.269 (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 = 1.993 (BCF = 98.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3377 days (HL = 0.4595 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.097 (BCF = 124.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.097 (BAF = 124.9)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5750 hours (239.6 days)
Half-Life from Model Lake : 6.285E+004 hours (2619 days)
Removal In Wastewater Treatment:
Total removal: 13.74 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.54 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0285 0.52 1000
Water 25.8 900 1000
Soil 74 1.8e+003 1000
Sediment 0.15 8.1e+003 0
Persistence Time: 889 hr