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CAS Number: 41564-88-9
SMILES : CCCc1cc(c(c(c1)OC)OC)OC
CHEM :
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00194 (Modified Grain method)
VP (Pa, 25 deg C) : 0.259 (Modified Grain method)
Subcooled liquid VP: 0.00481 mm Hg (25 deg C, Mod-Grain method)
: 0.642 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 99.4
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.4461 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-006 atm-m3/mole (2.20E-001 Pa-m3/mole)
Group Method: 6.74E-003 atm-m3/mole (6.83E+002 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: 5.400E-006 atm-m3/mole (5.472E-001 Pa-m3/mole)
VP: 0.00194 mm Hg (source: MPBPVP)
WS: 99.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -4.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.082
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0978
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4853 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7072 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6841
Biowin6 (MITI Non-Linear Model): 0.7400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7652
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): 0.641 Pa (0.00481 mm Hg)
Log Koa (Koawin est ): 7.082
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.68E-006
Octanol/air (Koa) model: 2.96E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000169
Mackay model : 0.000374
Octanol/air (Koa) model: 0.000237
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.9537 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000272 (Junge-Pankow, Mackay avg)
0.000237 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1064 L/kg (MCI method)
Log Koc: 3.027 (MCI method)
Koc : 516.3 L/kg (Kow method)
Log Koc: 2.713 (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 = 1.669 (BCF = 46.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4009 days (HL = 0.3972 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.826 (BCF = 67.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.826 (BAF = 67.05)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 0.00674 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.606 hours
Half-Life from Model Lake : 139.1 hours (5.796 days)
Removal In Wastewater Treatment:
Total removal: 73.36 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 3.56 percent
Total to Air: 69.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.434 1.25 1000
Water 25.5 900 1000
Soil 72.6 1.8e+003 1000
Sediment 1.51 8.1e+003 0
Persistence Time: 315 hr