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CAS Number: 31575-82-3
SMILES : CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)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) = 8.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-010 (Modified Grain method)
Subcooled liquid VP: 9.62E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.28E-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): 0.0002328
log Kow used: 8.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045161 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.31E-006 atm-m3/mole (6.39E-001 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: 2.652E-009 atm-m3/mole (2.688E-004 Pa-m3/mole)
VP: 1.06E-012 mm Hg (source: MPBPVP)
WS: 0.000233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.02 (KowWin est)
Log Kaw used: -3.588 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0654
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4801 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7007 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3098
Biowin6 (MITI Non-Linear Model): 0.0062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9636
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): 1.28E-008 Pa (9.62E-011 mm Hg)
Log Koa (Koawin est ): 11.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 234
Octanol/air (Koa) model: 0.0995
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.888
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.1288 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.943 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.888 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.406E+005 L/kg (MCI method)
Log Koc: 5.644 (MCI method)
Koc : 3.454E+004 L/kg (Kow method)
Log Koc: 4.538 (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 = 3.622 (BCF = 4192 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6067 days (HL = 404.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.363 (BCF = 2307)
Log BAF Arnot-Gobas method (upper trophic) = 6.833 (BAF = 6.805e+006)
log Kow used: 8.02 (estimated)
Volatilization from Water:
Henry LC: 6.31E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 197.4 hours (8.224 days)
Half-Life from Model Lake : 2330 hours (97.07 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 0.00878 1.25 1000
Water 3.52 4.32e+003 1000
Soil 67.4 8.64e+003 1000
Sediment 29.1 3.89e+004 0
Persistence Time: 6.44e+003 hr