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CAS Number: 57-61-4
SMILES : CC12CCC(CC1CCC3C2C(CC4(C3CCC4(=O))C)O)O
CHEM :
MOL FOR: C19 H30 O3
MOL WT : 306.45
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 422.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.7E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-008 (Modified Grain method)
MP (exp database): 235.0 deg C
Subcooled liquid VP: 1.6E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.13E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 251.1
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 78.2 mg/L (23 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8845.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-010 atm-m3/mole (2.36E-005 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: 1.397E-013 atm-m3/mole (1.416E-008 Pa-m3/mole)
VP: 8.7E-011 mm Hg (source: MPBPVP)
WS: 251 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -8.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.951
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5581
Biowin2 (Non-Linear Model) : 0.0471
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3952 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6090
Biowin6 (MITI Non-Linear Model): 0.1784
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8413
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): 2.13E-006 Pa (1.6E-008 mm Hg)
Log Koa (Koawin est ): 9.951
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41
Octanol/air (Koa) model: 0.00219
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 0.149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.6435 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.349 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
0.149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 172 L/kg (MCI method)
Log Koc: 2.236 (MCI method)
Koc : 23.19 L/kg (Kow method)
Log Koc: 1.365 (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 = 0.943 (BCF = 8.771 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4299 days (HL = 0.3716 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.957 (BCF = 9.058)
Log BAF Arnot-Gobas method (upper trophic) = 0.957 (BAF = 9.058)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.399E+006 hours (1.833E+005 days)
Half-Life from Model Lake : 4.799E+007 hours (1.999E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.135 4.7 1000
Water 19.2 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.198 8.1e+003 0
Persistence Time: 1.16e+003 hr