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CAS Number: 10376-47-3
SMILES : CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)C)C)C)(C)C)O)C
CHEM :
MOL FOR: C30 H52 O2
MOL WT : 444.75
------------------------------ 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) = 8.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.96E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.95E-010 (Modified Grain method)
Subcooled liquid VP: 2.31E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.09E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001781
log Kow used: 8.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.047363 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.07E-006 atm-m3/mole (6.15E-001 Pa-m3/mole)
Group Method: 1.99E-010 atm-m3/mole (2.01E-005 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: 9.726E-009 atm-m3/mole (9.855E-004 Pa-m3/mole)
VP: 2.96E-012 mm Hg (source: MPBPVP)
WS: 0.000178 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.14 (KowWin est)
Log Kaw used: -3.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4090
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1036 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4149 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2311
Biowin6 (MITI Non-Linear Model): 0.0056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6365
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): 3.08E-008 Pa (2.31E-010 mm Hg)
Log Koa (Koawin est ): 11.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 97.4
Octanol/air (Koa) model: 0.136
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.916
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.8312 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.916 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.92E+005 L/kg (MCI method)
Log Koc: 5.593 (MCI method)
Koc : 4.024E+004 L/kg (Kow method)
Log Koc: 4.605 (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 = 3.563 (BCF = 3656 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4830 days (HL = 304.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.233 (BCF = 1711)
Log BAF Arnot-Gobas method (upper trophic) = 6.703 (BAF = 5.05e+006)
log Kow used: 8.14 (estimated)
Volatilization from Water:
Henry LC: 6.07E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 205.6 hours (8.565 days)
Half-Life from Model Lake : 2419 hours (100.8 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0284 4.86 1000
Water 3.77 4.32e+003 1000
Soil 73.7 8.64e+003 1000
Sediment 22.5 3.89e+004 0
Persistence Time: 6.47e+003 hr