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CAS Number: 112924-45-5
SMILES : CCCCCCC(C)(C)c1cc2c(C3CC(=CCC3C(O2)(C)C)CO)c(c1)O
CHEM :
MOL FOR: C25 H38 O3
MOL WT : 386.58
------------------------------ 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) = 7.99
Log Kow (Exper. database match) = 7.44
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.28E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.37E-010 (Modified Grain method)
Subcooled liquid VP: 5.16E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.88E-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): 0.02019
log Kow used: 7.44 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.025833 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-011 atm-m3/mole (2.81E-006 Pa-m3/mole)
Group Method: 1.69E-011 atm-m3/mole (1.71E-006 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: 1.582E-010 atm-m3/mole (1.603E-005 Pa-m3/mole)
VP: 6.28E-012 mm Hg (source: MPBPVP)
WS: 0.0202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.44 (exp database)
Log Kaw used: -8.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7652
Biowin2 (Non-Linear Model) : 0.6832
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3024 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4299 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4812
Biowin6 (MITI Non-Linear Model): 0.1866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5468
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): 6.88E-008 Pa (5.16E-010 mm Hg)
Log Koa (Koawin est ): 16.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 43.6
Octanol/air (Koa) model: 5.97E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 314.2091 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.510 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.416E+005 L/kg (MCI method)
Log Koc: 5.383 (MCI method)
Koc : 7.107E+004 L/kg (Kow method)
Log Koc: 4.852 (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 = 3.653 (BCF = 4496 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5841 days (HL = 3.838 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.458 (BAF = 2869)
log Kow used: 7.44 (expkow database)
Volatilization from Water:
Henry LC: 1.69E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.812E+007 hours (2.838E+006 days)
Half-Life from Model Lake : 7.431E+008 hours (3.096E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.00909 0.359 1000
Water 7.99 900 1000
Soil 50 1.8e+003 1000
Sediment 42.1 8.1e+003 0
Persistence Time: 1.8e+003 hr