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CAS Number: 91-86-1
SMILES : Cc1c(cc2CCC(Oc2c1)(C)CCCC(C)CCCC(C)CCCC(C)C)O
CHEM :
MOL FOR: C27 H46 O2
MOL WT : 402.67
------------------------------ 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) = 11.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.73E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.65E-006 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.835e-006
log Kow used: 11.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9634e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.92E-006 atm-m3/mole (2.96E-001 Pa-m3/mole)
Group Method: 6.89E-005 atm-m3/mole (6.99E+000 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: 7.916E-003 atm-m3/mole (8.021E+002 Pa-m3/mole)
VP: 5.73E-008 mm Hg (source: MPBPVP)
WS: 3.83E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.08 (KowWin est)
Log Kaw used: -3.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7290
Biowin2 (Non-Linear Model) : 0.4697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9458 (months )
Biowin4 (Primary Survey Model) : 3.0931 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1580
Biowin6 (MITI Non-Linear Model): 0.0714
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7053
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): 7.64E-006 Pa (5.73E-008 mm Hg)
Log Koa (Koawin est ): 15.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.393
Octanol/air (Koa) model: 247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.934
Mackay model : 0.969
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.9855 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.088 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.952 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.049E+006 L/kg (MCI method)
Log Koc: 6.957 (MCI method)
Koc : 1.89E+007 L/kg (Kow method)
Log Koc: 7.277 (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 = 1.526 (BCF = 33.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4972 days (HL = 31.42 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.373)
Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386.1)
log Kow used: 11.08 (estimated)
Volatilization from Water:
Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 19.1 hours
Half-Life from Model Lake : 376.6 hours (15.69 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.059 2.18 1000
Water 13.4 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 1.62 1.3e+004 0
Persistence Time: 1.67e+003 hr