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CAS Number: 77923-74-1
SMILES : CC1(CCCC2C13CCC(C3)C2(=O))C
CHEM :
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0104 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39 (Modified Grain method)
Subcooled liquid VP: 0.0223 mm Hg (25 deg C, Mod-Grain method)
: 2.97 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.72
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.308 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.22E-005 atm-m3/mole (7.32E+000 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-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: 7.166E-005 atm-m3/mole (7.261E+000 Pa-m3/mole)
VP: 0.0104 mm Hg (source: MPBPVP)
WS: 36.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -2.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2950
Biowin2 (Non-Linear Model) : 0.0260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2412 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5371
Biowin6 (MITI Non-Linear Model): 0.4513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0246
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): 2.97 Pa (0.0223 mm Hg)
Log Koa (Koawin est ): 6.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 3.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.64E-005
Mackay model : 8.07E-005
Octanol/air (Koa) model: 2.97E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5585 E-12 cm3/molecule-sec
Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.250 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.86E-005 (Junge-Pankow, Mackay avg)
2.97E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 784.7 L/kg (MCI method)
Log Koc: 2.895 (MCI method)
Koc : 1379 L/kg (Kow method)
Log Koc: 3.140 (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 = 2.074 (BCF = 118.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0546 days (HL = 1.134 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.374 (BCF = 236.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.374 (BAF = 236.5)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 124.8 hours (5.2 days)
Half-Life from Model Lake : 1478 hours (61.57 days)
Removal In Wastewater Treatment:
Total removal: 17.20 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.68 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.635 16.5 1000
Water 18.2 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.789 8.1e+003 0
Persistence Time: 1.04e+003 hr