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CAS Number: 232266-07-8
SMILES : CC1C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(CCC1(C)O)C)C)C)(C)C)C
CHEM :
MOL FOR: C30 H50 O2
MOL WT : 442.73
------------------------------ 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) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57E-009 (Modified Grain method)
Subcooled liquid VP: 8.8E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003607
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045438 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.34E-008 atm-m3/mole (6.43E-003 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: 1.906E-009 atm-m3/mole (1.931E-004 Pa-m3/mole)
VP: 1.18E-011 mm Hg (source: MPBPVP)
WS: 0.00361 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: -5.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5600
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9256 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2661 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1812
Biowin6 (MITI Non-Linear Model): 0.0057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.2006
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): 1.17E-007 Pa (8.8E-010 mm Hg)
Log Koa (Koawin est ): 12.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 25.6
Octanol/air (Koa) model: 1.61
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.4973 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.399 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.055E+005 L/kg (MCI method)
Log Koc: 5.782 (MCI method)
Koc : 5.11E+004 L/kg (Kow method)
Log Koc: 4.708 (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 = 4.013 (BCF = 1.03e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0750 days (HL = 118.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.696 (BCF = 4971)
Log BAF Arnot-Gobas method (upper trophic) = 6.582 (BAF = 3.82e+006)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 6.34E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.943E+004 hours (809.7 days)
Half-Life from Model Lake : 2.122E+005 hours (8841 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.0196 4.8 1000
Water 1.64 4.32e+003 1000
Soil 51.6 8.64e+003 1000
Sediment 46.8 3.89e+004 0
Persistence Time: 9.23e+003 hr