Benzylsulfonic acid

Using a structure estimation method based on molecular connectivity indices(1), the Koc for benzylsulfonic acid can be estimated to be 21(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzylsulfonic acid is expected to have very high mobility in soil.

An estimated BCF of 3 was calculated for benzylsulfonic acid(SRC), using an estimated log Kow of -0.67(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

The Henry's Law constant for benzylsulfonic acid is estimated as 1.0X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that benzylsulfonic acid is expected to be essentially nonvolatile from water surfaces(2). Benzylsulfonic acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Benzylsulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.4X10-6 mm Hg(SRC), determined from a fragment constant method(3).

MIXTURE OF 94% TOLUENESULFONIC ACID & 30% METHANOL (TSA-94/30) WAS LESS TOXIC THAN 75% H3PO4 IN ACUTE SKIN ABSORPTION TOXICITY, SKIN IRRITATION & EYE IRRITATION STUDIES IN RABBITS.

NO PERMANENT ILL EFFECTS WERE OBSERVED IN RATS WHICH INHALED TSA-94/30, & VAPORS WERE CONSIDERED ONLY SLIGHTLY TOXIC.

The rate constant for the vapor-phase reaction of benzylsulfonic acid with photochemically-produced hydroxyl radicals has been estimated as 6.0X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 65 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1).

Benzylsulfonic acid has no reported statistics on production and use. If released to air, an estimated vapor pressure of 3.4X10-6 mm Hg at 25 °C indicates benzylsulfonic acid will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase benzylsulfonic acid will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 65 hrs. Particulate-phase benzylsulfonic acid will be removed from the atmosphere by wet and dry deposition. If released to soil, Benzylsulfonic acid is expected to have very high mobility based upon an estimated Koc of 21. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.0X10-9 atm-cu m/mole. Benzylsulfonic acid will not volatilize from dry soil surfaces based upon its vapor pressure. If released into water, Benzylsulfonic acid is not expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. (SRC)