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CAS Number: 93380-12-2
SMILES : CC(C)c1c(c(c2c(c1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
CHEM :
MOL FOR: C20 H26 O5
MOL WT : 346.43
------------------------------ 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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.52E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27E-010 (Modified Grain method)
Subcooled liquid VP: 1.05E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-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): 828.2
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.83 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.49E-018 atm-m3/mole (7.59E-013 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: 5.240E-016 atm-m3/mole (5.309E-011 Pa-m3/mole)
VP: 9.52E-013 mm Hg (source: MPBPVP)
WS: 828 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -15.514 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.834
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3475 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4103 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5245
Biowin6 (MITI Non-Linear Model): 0.2541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1095
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): 1.4E-008 Pa (1.05E-010 mm Hg)
Log Koa (Koawin est ): 17.834
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 214
Octanol/air (Koa) model: 1.67E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 175.8603 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 7114 L/kg (MCI method)
Log Koc: 3.852 (MCI method)
Koc : 116.1 L/kg (Kow method)
Log Koc: 2.065 (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 = 0.979 (BCF = 9.527 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6251 days (HL = 0.0002371 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.518 (BCF = 3.293)
Log BAF Arnot-Gobas method (upper trophic) = 0.518 (BAF = 3.293)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 7.49E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.455E+014 hours (6.062E+012 days)
Half-Life from Model Lake : 1.587E+015 hours (6.613E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 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 6.41e-007 1.46 1000
Water 10.6 900 1000
Soil 85.1 1.8e+003 1000
Sediment 4.36 8.1e+003 0
Persistence Time: 1.93e+003 hr