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CAS Number: 177742-56-2
SMILES : CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)O
CHEM :
MOL FOR: C19 H32 O3
MOL WT : 308.47
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.03E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.38E-008 (Modified Grain method)
Subcooled liquid VP: 1.33E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-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): 20.21
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 309.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-008 atm-m3/mole (2.26E-003 Pa-m3/mole)
Group Method: 1.14E-016 atm-m3/mole (1.16E-011 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: 8.094E-012 atm-m3/mole (8.201E-007 Pa-m3/mole)
VP: 4.03E-010 mm Hg (source: MPBPVP)
WS: 20.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -6.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0237
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8290 (months )
Biowin4 (Primary Survey Model) : 2.9184 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4912
Biowin6 (MITI Non-Linear Model): 0.1721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4630
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): 1.77E-006 Pa (1.33E-008 mm Hg)
Log Koa (Koawin est ): 9.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69
Octanol/air (Koa) model: 0.000427
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 0.033
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.9695 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.470 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.033 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2050 L/kg (MCI method)
Log Koc: 3.312 (MCI method)
Koc : 74.51 L/kg (Kow method)
Log Koc: 1.872 (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 = 1.779 (BCF = 60.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3182 days (HL = 0.4807 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.960 (BCF = 91.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.960 (BAF = 91.14)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 2.23E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.611E+004 hours (1921 days)
Half-Life from Model Lake : 5.032E+005 hours (2.097E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.101 4.94 1000
Water 12.7 1.44e+003 1000
Soil 85.4 2.88e+003 1000
Sediment 1.81 1.3e+004 0
Persistence Time: 1.83e+003 hr