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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

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