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CAS Number: 156324-82-2

SMILES : O=C(OC1CC(C)(CCC1C(C)C)CC(C)O)OC2CC(C)(CC(C)O)CCC2C(C)C

CHEM : D,L-Menthol(+/-)-propylene glycol carbonate

MOL FOR: C27 H50 O5

MOL WT : 454.70

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 8.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 498.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 185.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.36E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.81E-010 (Modified Grain method)

Subcooled liquid VP: 6.52E-011 mm Hg (25 deg C, Mod-Grain method)

: 8.69E-009 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8.263e-005

log Kow used: 8.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.029196 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.45E-007 atm-m3/mole (1.47E-002 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: 9.847E-009 atm-m3/mole (9.978E-004 Pa-m3/mole)

VP: 1.36E-012 mm Hg (source: MPBPVP)

WS: 8.26E-005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 8.46 (KowWin est)

Log Kaw used: -5.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.687

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4807

Biowin2 (Non-Linear Model) : 0.0094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0901 (months )

Biowin4 (Primary Survey Model) : 3.1437 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1155

Biowin6 (MITI Non-Linear Model): 0.0019

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3771

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): 8.69E-009 Pa (6.52E-011 mm Hg)

Log Koa (Koawin est ): 13.687

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 345

Octanol/air (Koa) model: 11.9

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.999

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.0107 E-12 cm3/molecule-sec

Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.516 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.096E+004 L/kg (MCI method)

Log Koc: 4.040 (MCI method)

Koc : 3.568E+004 L/kg (Kow method)

Log Koc: 4.552 (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 v3.00):

Log BCF from regression-based method = 3.408 (BCF = 2557 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0498 days (HL = 11.22 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.868 (BCF = 73.78)

Log BAF Arnot-Gobas method (upper trophic) = 4.075 (BAF = 1.187e+004)

log Kow used: 8.46 (estimated)

Volatilization from Water:

Henry LC: 1.45E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8612 hours (358.8 days)

Half-Life from Model Lake : 9.413E+004 hours (3922 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.102 5.03 1000

Water 12.5 1.44e+003 1000

Soil 86.7 2.88e+003 1000

Sediment 0.687 1.3e+004 0

Persistence Time: 1.83e+003 hr

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